################################### # 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 36279 _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 36279 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36279 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36279 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36279 1 5 '2D 1H-13C HSQC TOCSY' 1 $sample_1 isotropic 36279 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 HA3 H 1 4.118 0.000 . 1 . . . . A 11 GLY HA3 . 36279 1 2 . 1 . 1 2 2 PHE H H 1 8.457 0.005 . 1 . . . . A 12 PHE H . 36279 1 3 . 1 . 1 2 2 PHE HA H 1 4.828 0.012 . 1 . . . . A 12 PHE HA . 36279 1 4 . 1 . 1 2 2 PHE HB2 H 1 2.744 0.003 . 2 . . . . A 12 PHE HB2 . 36279 1 5 . 1 . 1 2 2 PHE HB3 H 1 3.251 0.006 . 2 . . . . A 12 PHE HB3 . 36279 1 6 . 1 . 1 2 2 PHE HD1 H 1 7.071 0.001 . 1 . . . . A 12 PHE HD1 . 36279 1 7 . 1 . 1 2 2 PHE HD2 H 1 7.071 0.001 . 1 . . . . A 12 PHE HD2 . 36279 1 8 . 1 . 1 2 2 PHE CA C 13 56.620 0.011 . 1 . . . . A 12 PHE CA . 36279 1 9 . 1 . 1 2 2 PHE CB C 13 38.895 0.014 . 1 . . . . A 12 PHE CB . 36279 1 10 . 1 . 1 3 3 ARG H H 1 8.156 0.004 . 1 . . . . A 13 ARG H . 36279 1 11 . 1 . 1 3 3 ARG HA H 1 4.431 0.012 . 1 . . . . A 13 ARG HA . 36279 1 12 . 1 . 1 3 3 ARG HB2 H 1 1.512 0.007 . 2 . . . . A 13 ARG HB2 . 36279 1 13 . 1 . 1 3 3 ARG HB3 H 1 1.594 0.010 . 2 . . . . A 13 ARG HB3 . 36279 1 14 . 1 . 1 3 3 ARG HG2 H 1 1.384 0.004 . 1 . . . . A 13 ARG HG2 . 36279 1 15 . 1 . 1 3 3 ARG HD2 H 1 3.032 0.016 . 1 . . . . A 13 ARG HD2 . 36279 1 16 . 1 . 1 3 3 ARG HE H 1 6.963 0.011 . 1 . . . . A 13 ARG HE . 36279 1 17 . 1 . 1 3 3 ARG CB C 13 31.115 0.000 . 1 . . . . A 13 ARG CB . 36279 1 18 . 1 . 1 3 3 ARG CG C 13 26.846 0.000 . 1 . . . . A 13 ARG CG . 36279 1 19 . 1 . 1 4 4 SER H H 1 8.010 0.000 . 1 . . . . A 14 SER H . 36279 1 20 . 1 . 1 4 4 SER HB2 H 1 3.541 0.001 . 2 . . . . A 14 SER HB2 . 36279 1 21 . 1 . 1 4 4 SER HB3 H 1 3.587 0.005 . 2 . . . . A 14 SER HB3 . 36279 1 22 . 1 . 1 4 4 SER CA C 13 55.322 0.018 . 1 . . . . A 14 SER CA . 36279 1 23 . 1 . 1 4 4 SER CB C 13 64.155 0.010 . 1 . . . . A 14 SER CB . 36279 1 24 . 1 . 1 5 5 PRO HA H 1 4.724 0.007 . 1 . . . . A 15 PRO HA . 36279 1 25 . 1 . 1 5 5 PRO HB2 H 1 2.083 0.005 . 2 . . . . A 15 PRO HB2 . 36279 1 26 . 1 . 1 5 5 PRO HB3 H 1 2.284 0.006 . 2 . . . . A 15 PRO HB3 . 36279 1 27 . 1 . 1 5 5 PRO HG2 H 1 1.821 0.003 . 1 . . . . A 15 PRO HG2 . 36279 1 28 . 1 . 1 5 5 PRO HD2 H 1 3.403 0.005 . 2 . . . . A 15 PRO HD2 . 36279 1 29 . 1 . 1 5 5 PRO HD3 H 1 3.475 0.003 . 2 . . . . A 15 PRO HD3 . 36279 1 30 . 1 . 1 5 5 PRO CA C 13 62.902 0.009 . 1 . . . . A 15 PRO CA . 36279 1 31 . 1 . 1 5 5 PRO CB C 13 34.155 0.024 . 1 . . . . A 15 PRO CB . 36279 1 32 . 1 . 1 5 5 PRO CG C 13 24.844 0.033 . 1 . . . . A 15 PRO CG . 36279 1 33 . 1 . 1 5 5 PRO CD C 13 50.229 0.044 . 1 . . . . A 15 PRO CD . 36279 1 34 . 1 . 1 6 6 CYS H H 1 8.513 0.003 . 1 . . . . A 16 CYS H . 36279 1 35 . 1 . 1 6 6 CYS HA H 1 4.518 0.010 . 1 . . . . A 16 CYS HA . 36279 1 36 . 1 . 1 6 6 CYS HB2 H 1 3.016 0.002 . 2 . . . . A 16 CYS HB2 . 36279 1 37 . 1 . 1 6 6 CYS HB3 H 1 3.136 0.007 . 2 . . . . A 16 CYS HB3 . 36279 1 38 . 1 . 1 6 6 CYS CA C 13 55.330 0.044 . 1 . . . . A 16 CYS CA . 36279 1 39 . 1 . 1 6 6 CYS CB C 13 42.511 0.050 . 1 . . . . A 16 CYS CB . 36279 1 40 . 1 . 1 7 7 ALA H H 1 8.124 0.004 . 1 . . . . A 17 ALA H . 36279 1 41 . 1 . 1 7 7 ALA HA H 1 4.113 0.009 . 1 . . . . A 17 ALA HA . 36279 1 42 . 1 . 1 7 7 ALA HB1 H 1 1.163 0.004 . 1 . . . . A 17 ALA HB1 . 36279 1 43 . 1 . 1 7 7 ALA HB2 H 1 1.163 0.004 . 1 . . . . A 17 ALA HB2 . 36279 1 44 . 1 . 1 7 7 ALA HB3 H 1 1.163 0.004 . 1 . . . . A 17 ALA HB3 . 36279 1 45 . 1 . 1 7 7 ALA CA C 13 52.424 0.015 . 1 . . . . A 17 ALA CA . 36279 1 46 . 1 . 1 7 7 ALA CB C 13 17.306 0.003 . 1 . . . . A 17 ALA CB . 36279 1 47 . 1 . 1 9 9 PHE H H 1 8.383 0.004 . 1 . . . . A 19 PHE H . 36279 1 48 . 1 . 1 9 9 PHE HA H 1 4.541 0.010 . 1 . . . . A 19 PHE HA . 36279 1 49 . 1 . 1 9 9 PHE HB2 H 1 2.835 0.005 . 2 . . . . A 19 PHE HB2 . 36279 1 50 . 1 . 1 9 9 PHE HB3 H 1 2.989 0.003 . 2 . . . . A 19 PHE HB3 . 36279 1 51 . 1 . 1 9 9 PHE CA C 13 55.517 0.051 . 1 . . . . A 19 PHE CA . 36279 1 52 . 1 . 1 9 9 PHE CB C 13 39.979 0.036 . 1 . . . . A 19 PHE CB . 36279 1 53 . 1 . 1 10 10 CYS H H 1 8.011 0.008 . 1 . . . . A 20 CYS H . 36279 1 54 . 1 . 1 10 10 CYS HA H 1 4.398 0.010 . 1 . . . . A 20 CYS HA . 36279 1 55 . 1 . 1 10 10 CYS HB2 H 1 3.570 0.016 . 2 . . . . A 20 CYS HB2 . 36279 1 56 . 1 . 1 10 10 CYS HB3 H 1 3.068 0.012 . 2 . . . . A 20 CYS HB3 . 36279 1 57 . 1 . 1 11 11 NH2 HN1 H 1 7.471 0.001 . 1 . . . . A 21 NH2 HN1 . 36279 1 58 . 1 . 1 11 11 NH2 HN2 H 1 7.042 0.003 . 1 . . . . A 21 NH2 HN2 . 36279 1 stop_ save_