################################### # 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 20128 _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 no.1' 1 $sample_1 isotropic 20128 1 2 '2D 1H-1H NOESY no.2' 1 $sample_1 isotropic 20128 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 ASP HA H 1 4.353 0.000 . 1 1 . . . 1 D HA . 20128 1 2 . 1 1 2 2 CYS H H 1 8.796 0.003 . 1 10 . . . 2 C H . 20128 1 3 . 1 1 2 2 CYS HA H 1 5.125 0.015 . 1 6 . . . 2 C HA . 20128 1 4 . 1 1 2 2 CYS HB2 H 1 3.025 0.007 . 2 4 . . . 2 C HB1 . 20128 1 5 . 1 1 2 2 CYS HB3 H 1 2.698 0.010 . 2 8 . . . 2 C HB2 . 20128 1 6 . 1 1 3 3 GLN H H 1 8.799 0.003 . 1 5 . . . 3 Q H . 20128 1 7 . 1 1 3 3 GLN HA H 1 4.895 0.014 . 1 11 . . . 3 Q HA . 20128 1 8 . 1 1 3 3 GLN HB2 H 1 2.351 0.000 . 2 1 . . . 3 Q HB1 . 20128 1 9 . 1 1 3 3 GLN HB3 H 1 2.163 0.008 . 2 5 . . . 3 Q HB2 . 20128 1 10 . 1 1 3 3 GLN HG2 H 1 1.963 0.007 . 2 4 . . . 3 Q HG# . 20128 1 11 . 1 1 4 4 PRO HA H 1 4.597 0.011 . 1 10 . . . 4 P HA . 20128 1 12 . 1 1 4 4 PRO HB2 H 1 2.411 0.008 . 2 7 . . . 4 P HB1 . 20128 1 13 . 1 1 4 4 PRO HB3 H 1 2.170 0.005 . 2 9 . . . 4 P HB2 . 20128 1 14 . 1 1 4 4 PRO HD2 H 1 3.857 0.007 . 2 18 . . . 4 P HD1 . 20128 1 15 . 1 1 4 4 PRO HD3 H 1 3.716 0.009 . 2 17 . . . 4 P HD2 . 20128 1 16 . 1 1 4 4 PRO HG2 H 1 1.997 0.016 . 2 10 . . . 4 P HG1 . 20128 1 17 . 1 1 4 4 PRO HG3 H 1 1.975 0.005 . 2 4 . . . 4 P HG2 . 20128 1 18 . 1 1 5 5 CYS H H 1 8.526 0.005 . 1 10 . . . 5 C H . 20128 1 19 . 1 1 5 5 CYS HA H 1 4.947 0.005 . 1 9 . . . 5 C HA . 20128 1 20 . 1 1 5 5 CYS HB2 H 1 3.369 0.008 . 2 7 . . . 5 C HB1 . 20128 1 21 . 1 1 5 5 CYS HB3 H 1 3.130 0.008 . 2 7 . . . 5 C HB2 . 20128 1 22 . 1 1 6 6 GLY H H 1 8.970 0.004 . 1 9 . . . 6 G H . 20128 1 23 . 1 1 6 6 GLY HA2 H 1 3.947 0.006 . 2 6 . . . 6 G HA1 . 20128 1 24 . 1 1 6 6 GLY HA3 H 1 3.628 0.003 . 2 5 . . . 6 G HA2 . 20128 1 25 . 1 1 7 7 HIS H H 1 8.941 0.004 . 1 8 . . . 7 H H . 20128 1 26 . 1 1 7 7 HIS HA H 1 4.829 0.005 . 1 3 . . . 7 H HA . 20128 1 27 . 1 1 7 7 HIS HB2 H 1 3.424 0.007 . 2 5 . . . 7 H HB1 . 20128 1 28 . 1 1 7 7 HIS HB3 H 1 3.127 0.010 . 2 6 . . . 7 H HB2 . 20128 1 29 . 1 1 7 7 HIS HD1 H 1 6.988 0.000 . 1 2 . . . 7 H HD1 . 20128 1 30 . 1 1 7 7 HIS HE1 H 1 7.676 0.001 . 1 2 . . . 7 H HE1 . 20128 1 31 . 1 1 8 8 ASN H H 1 9.175 0.004 . 1 10 . . . 8 N H . 20128 1 32 . 1 1 8 8 ASN HA H 1 5.031 0.000 . 1 2 . . . 8 N HA . 20128 1 33 . 1 1 8 8 ASN HB2 H 1 3.060 0.000 . 2 1 . . . 8 N HB# . 20128 1 34 . 1 1 9 9 VAL H H 1 8.553 0.004 . 1 7 . . . 9 V H . 20128 1 35 . 1 1 9 9 VAL HA H 1 4.413 0.008 . 1 6 . . . 9 V HA . 20128 1 36 . 1 1 9 9 VAL HB H 1 1.884 0.007 . 1 4 . . . 9 V HB . 20128 1 37 . 1 1 9 9 VAL HG11 H 1 0.853 0.005 . 2 4 . . . 9 V HG# . 20128 1 38 . 1 1 9 9 VAL HG12 H 1 0.853 0.005 . 2 4 . . . 9 V HG# . 20128 1 39 . 1 1 9 9 VAL HG13 H 1 0.853 0.005 . 2 4 . . . 9 V HG# . 20128 1 40 . 1 1 10 10 CYS H H 1 8.002 0.004 . 1 11 . . . 10 C H . 20128 1 41 . 1 1 10 10 CYS HA H 1 5.041 0.009 . 1 5 . . . 10 C HA . 20128 1 42 . 1 1 10 10 CYS HB2 H 1 3.019 0.008 . 2 6 . . . 10 C HB1 . 20128 1 43 . 1 1 10 10 CYS HB3 H 1 2.886 0.004 . 2 5 . . . 10 C HB2 . 20128 1 44 . 1 1 11 11 CYS H H 1 8.661 0.012 . 1 9 . . . 11 C H . 20128 1 45 . 1 1 11 11 CYS HA H 1 4.783 0.031 . 1 3 . . . 11 C HA . 20128 1 46 . 1 1 11 11 CYS HB2 H 1 3.197 0.005 . 2 4 . . . 11 C HB1 . 20128 1 47 . 1 1 11 11 CYS HB3 H 1 3.034 0.006 . 2 3 . . . 11 C HB2 . 20128 1 stop_ save_