################################### # 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 20060 _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' . . . 20060 1 2 '2D 1H-1H trNOESY' . . . 20060 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $DYANA . . 20060 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 TYR HA H 1 4.26 0.020 . 1 . . . . 1 TYR HA . 20060 1 2 . 1 1 1 1 TYR HB2 H 1 3.10 0.020 . 2 . . . . 1 TYR HB2 . 20060 1 3 . 1 1 1 1 TYR HD2 H 1 7.09 0.020 . 1 . . . . 1 TYR HD2 . 20060 1 4 . 1 1 1 1 TYR HE2 H 1 6.85 0.020 . 1 . . . . 1 TYR HE2 . 20060 1 5 . 1 1 2 2 VAL H H 1 8.44 0.020 . 1 . . . . 2 VAL H . 20060 1 6 . 1 1 2 2 VAL HA H 1 4.07 0.020 . 1 . . . . 2 VAL HA . 20060 1 7 . 1 1 2 2 VAL HB H 1 1.90 0.020 . 1 . . . . 2 VAL HB . 20060 1 8 . 1 1 2 2 VAL HG11 H 1 0.79 0.020 . 2 . . . . 2 VAL HG1 . 20060 1 9 . 1 1 2 2 VAL HG12 H 1 0.79 0.020 . 2 . . . . 2 VAL HG1 . 20060 1 10 . 1 1 2 2 VAL HG13 H 1 0.79 0.020 . 2 . . . . 2 VAL HG1 . 20060 1 11 . 1 1 2 2 VAL HG21 H 1 0.88 0.020 . 2 . . . . 2 VAL HG2 . 20060 1 12 . 1 1 2 2 VAL HG22 H 1 0.88 0.020 . 2 . . . . 2 VAL HG2 . 20060 1 13 . 1 1 2 2 VAL HG23 H 1 0.88 0.020 . 2 . . . . 2 VAL HG2 . 20060 1 14 . 1 1 3 3 LEU H H 1 8.40 0.020 . 1 . . . . 3 LEU H . 20060 1 15 . 1 1 3 3 LEU HA H 1 4.33 0.020 . 1 . . . . 3 LEU HA . 20060 1 16 . 1 1 3 3 LEU HB3 H 1 1.56 0.020 . 2 . . . . 3 LEU HB3 . 20060 1 17 . 1 1 3 3 LEU HD11 H 1 0.96 0.020 . 2 . . . . 3 LEU HD1 . 20060 1 18 . 1 1 3 3 LEU HD12 H 1 0.96 0.020 . 2 . . . . 3 LEU HD1 . 20060 1 19 . 1 1 3 3 LEU HD13 H 1 0.96 0.020 . 2 . . . . 3 LEU HD1 . 20060 1 20 . 1 1 3 3 LEU HD21 H 1 0.89 0.020 . 2 . . . . 3 LEU HD2 . 20060 1 21 . 1 1 3 3 LEU HD22 H 1 0.89 0.020 . 2 . . . . 3 LEU HD2 . 20060 1 22 . 1 1 3 3 LEU HD23 H 1 0.89 0.020 . 2 . . . . 3 LEU HD2 . 20060 1 23 . 1 1 4 4 PHE H H 1 8.38 0.020 . 1 . . . . 4 PHE H . 20060 1 24 . 1 1 4 4 PHE HA H 1 4.60 0.020 . 1 . . . . 4 PHE HA . 20060 1 25 . 1 1 4 4 PHE HB2 H 1 3.04 0.020 . 2 . . . . 4 PHE HB2 . 20060 1 26 . 1 1 4 4 PHE HD1 H 1 7.21 0.020 . 1 . . . . 4 PHE HD1 . 20060 1 27 . 1 1 4 4 PHE HE1 H 1 7.31 0.020 . 1 . . . . 4 PHE HE1 . 20060 1 28 . 1 1 5 5 LYS H H 1 8.30 0.020 . 1 . . . . 5 LYS H . 20060 1 29 . 1 1 5 5 LYS HA H 1 4.24 0.020 . 1 . . . . 5 LYS HA . 20060 1 30 . 1 1 5 5 LYS HB2 H 1 1.73 0.020 . 2 . . . . 5 LYS HB2 . 20060 1 31 . 1 1 5 5 LYS HB3 H 1 1.73 0.020 . 2 . . . . 5 LYS HB3 . 20060 1 32 . 1 1 5 5 LYS HD3 H 1 1.64 0.020 . 2 . . . . 5 LYS HD3 . 20060 1 33 . 1 1 5 5 LYS HE3 H 1 2.98 0.020 . 2 . . . . 5 LYS HE3 . 20060 1 34 . 1 1 5 5 LYS HG2 H 1 1.36 0.020 . 2 . . . . 5 LYS HG2 . 20060 1 35 . 1 1 6 6 ARG H H 1 8.34 0.020 . 1 . . . . 6 ARG H . 20060 1 36 . 1 1 6 6 ARG HA H 1 4.24 0.020 . 1 . . . . 6 ARG HA . 20060 1 37 . 1 1 6 6 ARG HB2 H 1 1.82 0.020 . 2 . . . . 6 ARG HB2 . 20060 1 38 . 1 1 6 6 ARG HB3 H 1 1.74 0.020 . 2 . . . . 6 ARG HB3 . 20060 1 39 . 1 1 6 6 ARG HD2 H 1 3.16 0.020 . 2 . . . . 6 ARG HD2 . 20060 1 40 . 1 1 6 6 ARG HE H 1 7.19 0.020 . 1 . . . . 6 ARG HE . 20060 1 41 . 1 1 6 6 ARG HG2 H 1 1.65 0.020 . 2 . . . . 6 ARG HG2 . 20060 1 42 . 1 1 7 7 LYS H H 1 8.49 0.020 . 1 . . . . 7 LYS H . 20060 1 43 . 1 1 7 7 LYS HA H 1 4.22 0.020 . 1 . . . . 7 LYS HA . 20060 1 44 . 1 1 7 7 LYS HB2 H 1 1.74 0.020 . 2 . . . . 7 LYS HB2 . 20060 1 45 . 1 1 7 7 LYS HD3 H 1 1.66 0.020 . 2 . . . . 7 LYS HD3 . 20060 1 46 . 1 1 7 7 LYS HE3 H 1 2.96 0.020 . 2 . . . . 7 LYS HE3 . 20060 1 47 . 1 1 7 7 LYS HG2 H 1 1.42 0.020 . 2 . . . . 7 LYS HG2 . 20060 1 48 . 1 1 8 8 ARG H H 1 8.38 0.020 . 1 . . . . 8 ARG H . 20060 1 49 . 1 1 8 8 ARG HA H 1 4.28 0.020 . 1 . . . . 8 ARG HA . 20060 1 50 . 1 1 8 8 ARG HB2 H 1 1.71 0.020 . 2 . . . . 8 ARG HB2 . 20060 1 51 . 1 1 8 8 ARG HB3 H 1 1.71 0.020 . 2 . . . . 8 ARG HB3 . 20060 1 52 . 1 1 8 8 ARG HD2 H 1 3.12 0.020 . 2 . . . . 8 ARG HD2 . 20060 1 53 . 1 1 8 8 ARG HE H 1 7.16 0.020 . 1 . . . . 8 ARG HE . 20060 1 54 . 1 1 8 8 ARG HG2 H 1 1.50 0.020 . 2 . . . . 8 ARG HG2 . 20060 1 55 . 1 1 9 9 PHE H H 1 8.46 0.020 . 1 . . . . 9 PHE H . 20060 1 56 . 1 1 9 9 PHE HA H 1 4.60 0.020 . 1 . . . . 9 PHE HA . 20060 1 57 . 1 1 9 9 PHE HB3 H 1 2.99 0.020 . 2 . . . . 9 PHE HB3 . 20060 1 58 . 1 1 9 9 PHE HD1 H 1 7.19 0.020 . 1 . . . . 9 PHE HD1 . 20060 1 59 . 1 1 9 9 PHE HE1 H 1 7.31 0.020 . 1 . . . . 9 PHE HE1 . 20060 1 60 . 1 1 10 10 ILE H H 1 7.99 0.020 . 1 . . . . 10 ILE H . 20060 1 61 . 1 1 10 10 ILE HA H 1 4.10 0.020 . 1 . . . . 10 ILE HA . 20060 1 62 . 1 1 10 10 ILE HB H 1 1.70 0.020 . 1 . . . . 10 ILE HB . 20060 1 63 . 1 1 10 10 ILE HD11 H 1 0.80 0.020 . 1 . . . . 10 ILE HD1 . 20060 1 64 . 1 1 10 10 ILE HD12 H 1 0.80 0.020 . 1 . . . . 10 ILE HD1 . 20060 1 65 . 1 1 10 10 ILE HD13 H 1 0.80 0.020 . 1 . . . . 10 ILE HD1 . 20060 1 66 . 1 1 10 10 ILE HG12 H 1 1.37 0.020 . 2 . . . . 10 ILE HG12 . 20060 1 67 . 1 1 10 10 ILE HG13 H 1 1.06 0.020 . 2 . . . . 10 ILE HG13 . 20060 1 68 . 1 1 11 11 PHE H H 1 8.45 0.020 . 1 . . . . 11 PHE H . 20060 1 69 . 1 1 11 11 PHE HA H 1 4.56 0.020 . 1 . . . . 11 PHE HA . 20060 1 70 . 1 1 11 11 PHE HB2 H 1 3.04 0.020 . 2 . . . . 11 PHE HB2 . 20060 1 71 . 1 1 11 11 PHE HD1 H 1 7.27 0.020 . 1 . . . . 11 PHE HD1 . 20060 1 72 . 1 1 11 11 PHE HE1 H 1 7.36 0.020 . 1 . . . . 11 PHE HE1 . 20060 1 73 . 1 1 12 12 ILE H H 1 8.08 0.020 . 1 . . . . 12 ILE H . 20060 1 74 . 1 1 12 12 ILE HA H 1 4.05 0.020 . 1 . . . . 12 ILE HA . 20060 1 75 . 1 1 12 12 ILE HB H 1 1.73 0.020 . 1 . . . . 12 ILE HB . 20060 1 76 . 1 1 12 12 ILE HD11 H 1 0.80 0.020 . 1 . . . . 12 ILE HD1 . 20060 1 77 . 1 1 12 12 ILE HD12 H 1 0.80 0.020 . 1 . . . . 12 ILE HD1 . 20060 1 78 . 1 1 12 12 ILE HD13 H 1 0.80 0.020 . 1 . . . . 12 ILE HD1 . 20060 1 79 . 1 1 12 12 ILE HG12 H 1 1.39 0.020 . 2 . . . . 12 ILE HG12 . 20060 1 80 . 1 1 12 12 ILE HG13 H 1 1.10 0.020 . 2 . . . . 12 ILE HG13 . 20060 1 stop_ save_