################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6720 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6720 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 ARG HA H 1 3.940 0.01 . 1 . . . . . . . . 6720 1 2 . 1 1 1 1 ARG HB2 H 1 1.770 0.01 . 2 . . . . . . . . 6720 1 3 . 1 1 1 1 ARG HB3 H 1 1.590 0.01 . 2 . . . . . . . . 6720 1 4 . 1 1 2 2 ASP H H 1 8.910 0.01 . 1 . . . . . . . . 6720 1 5 . 1 1 2 2 ASP HA H 1 4.720 0.01 . 1 . . . . . . . . 6720 1 6 . 1 1 2 2 ASP HB2 H 1 2.710 0.01 . 1 . . . . . . . . 6720 1 7 . 1 1 2 2 ASP HB3 H 1 2.470 0.01 . 1 . . . . . . . . 6720 1 8 . 1 1 3 3 PRO HA H 1 4.300 0.01 . 1 . . . . . . . . 6720 1 9 . 1 1 3 3 PRO HB2 H 1 2.350 0.01 . 2 . . . . . . . . 6720 1 10 . 1 1 3 3 PRO HG2 H 1 2.010 0.01 . 2 . . . . . . . . 6720 1 11 . 1 1 3 3 PRO HD2 H 1 3.860 0.01 . 2 . . . . . . . . 6720 1 12 . 1 1 3 3 PRO HD3 H 1 3.730 0.01 . 2 . . . . . . . . 6720 1 13 . 1 1 4 4 CYS H H 1 9.490 0.01 . 1 . . . . . . . . 6720 1 14 . 1 1 4 4 CYS HA H 1 4.390 0.01 . 1 . . . . . . . . 6720 1 15 . 1 1 4 4 CYS HB2 H 1 3.280 0.01 . 2 . . . . . . . . 6720 1 16 . 1 1 4 4 CYS HB3 H 1 2.480 0.01 . 2 . . . . . . . . 6720 1 17 . 1 1 5 5 CYS H H 1 7.760 0.01 . 1 . . . . . . . . 6720 1 18 . 1 1 5 5 CYS HA H 1 4.960 0.01 . 1 . . . . . . . . 6720 1 19 . 1 1 5 5 CYS HB2 H 1 3.450 0.01 . 2 . . . . . . . . 6720 1 20 . 1 1 5 5 CYS HB3 H 1 2.610 0.01 . 2 . . . . . . . . 6720 1 21 . 1 1 6 6 SER H H 1 7.640 0.01 . 1 . . . . . . . . 6720 1 22 . 1 1 6 6 SER HA H 1 4.590 0.01 . 1 . . . . . . . . 6720 1 23 . 1 1 6 6 SER HB2 H 1 3.940 0.01 . 2 . . . . . . . . 6720 1 24 . 1 1 6 6 SER HB3 H 1 3.890 0.01 . 2 . . . . . . . . 6720 1 25 . 1 1 7 7 ASN H H 1 7.900 0.01 . 1 . . . . . . . . 6720 1 26 . 1 1 7 7 ASN HA H 1 5.280 0.01 . 1 . . . . . . . . 6720 1 27 . 1 1 7 7 ASN HB2 H 1 3.140 0.01 . 2 . . . . . . . . 6720 1 28 . 1 1 7 7 ASN HB3 H 1 2.770 0.01 . 2 . . . . . . . . 6720 1 29 . 1 1 8 8 PRO HA H 1 4.240 0.01 . 1 . . . . . . . . 6720 1 30 . 1 1 8 8 PRO HB2 H 1 2.340 0.01 . 2 . . . . . . . . 6720 1 31 . 1 1 8 8 PRO HG2 H 1 2.070 0.01 . 2 . . . . . . . . 6720 1 32 . 1 1 8 8 PRO HG3 H 1 2.010 0.01 . 2 . . . . . . . . 6720 1 33 . 1 1 8 8 PRO HD2 H 1 3.940 0.01 . 2 . . . . . . . . 6720 1 34 . 1 1 8 8 PRO HD3 H 1 3.910 0.01 . 2 . . . . . . . . 6720 1 35 . 1 1 9 9 VAL H H 1 7.490 0.01 . 1 . . . . . . . . 6720 1 36 . 1 1 9 9 VAL HA H 1 3.720 0.01 . 1 . . . . . . . . 6720 1 37 . 1 1 9 9 VAL HG11 H 1 0.960 0.01 . 1 . . . . . . . . 6720 1 38 . 1 1 9 9 VAL HG12 H 1 0.960 0.01 . 1 . . . . . . . . 6720 1 39 . 1 1 9 9 VAL HG13 H 1 0.960 0.01 . 1 . . . . . . . . 6720 1 40 . 1 1 9 9 VAL HB H 1 2.050 0.01 . 1 . . . . . . . . 6720 1 41 . 1 1 9 9 VAL HG21 H 1 0.830 0.01 . 1 . . . . . . . . 6720 1 42 . 1 1 9 9 VAL HG22 H 1 0.830 0.01 . 1 . . . . . . . . 6720 1 43 . 1 1 9 9 VAL HG23 H 1 0.830 0.01 . 1 . . . . . . . . 6720 1 44 . 1 1 10 10 CYS H H 1 7.890 0.01 . 1 . . . . . . . . 6720 1 45 . 1 1 10 10 CYS HA H 1 4.180 0.01 . 1 . . . . . . . . 6720 1 46 . 1 1 10 10 CYS HB2 H 1 3.220 0.01 . 2 . . . . . . . . 6720 1 47 . 1 1 11 11 THR H H 1 8.650 0.01 . 1 . . . . . . . . 6720 1 48 . 1 1 11 11 THR HA H 1 4.140 0.01 . 1 . . . . . . . . 6720 1 49 . 1 1 11 11 THR HB H 1 3.750 0.01 . 1 . . . . . . . . 6720 1 50 . 1 1 11 11 THR HG21 H 1 1.050 0.01 . 1 . . . . . . . . 6720 1 51 . 1 1 11 11 THR HG22 H 1 1.050 0.01 . 1 . . . . . . . . 6720 1 52 . 1 1 11 11 THR HG23 H 1 1.050 0.01 . 1 . . . . . . . . 6720 1 53 . 1 1 12 12 VAL H H 1 7.290 0.01 . 1 . . . . . . . . 6720 1 54 . 1 1 12 12 VAL HA H 1 3.780 0.01 . 1 . . . . . . . . 6720 1 55 . 1 1 12 12 VAL HB H 1 2.030 0.01 . 1 . . . . . . . . 6720 1 56 . 1 1 12 12 VAL HG11 H 1 0.930 0.01 . 1 . . . . . . . . 6720 1 57 . 1 1 12 12 VAL HG12 H 1 0.930 0.01 . 1 . . . . . . . . 6720 1 58 . 1 1 12 12 VAL HG13 H 1 0.930 0.01 . 1 . . . . . . . . 6720 1 59 . 1 1 12 12 VAL HG21 H 1 0.790 0.01 . 1 . . . . . . . . 6720 1 60 . 1 1 12 12 VAL HG22 H 1 0.790 0.01 . 1 . . . . . . . . 6720 1 61 . 1 1 12 12 VAL HG23 H 1 0.790 0.01 . 1 . . . . . . . . 6720 1 62 . 1 1 13 13 HIS H H 1 7.380 0.01 . 1 . . . . . . . . 6720 1 63 . 1 1 13 13 HIS HA H 1 4.570 0.01 . 1 . . . . . . . . 6720 1 64 . 1 1 13 13 HIS HB2 H 1 3.410 0.01 . 1 . . . . . . . . 6720 1 65 . 1 1 13 13 HIS HB3 H 1 3.100 0.01 . 1 . . . . . . . . 6720 1 66 . 1 1 14 14 ASN H H 1 7.590 0.01 . 1 . . . . . . . . 6720 1 67 . 1 1 14 14 ASN HA H 1 5.480 0.01 . 1 . . . . . . . . 6720 1 68 . 1 1 14 14 ASN HB2 H 1 2.660 0.01 . 2 . . . . . . . . 6720 1 69 . 1 1 14 14 ASN HB3 H 1 2.580 0.01 . 2 . . . . . . . . 6720 1 70 . 1 1 15 15 PRO HA H 1 4.410 0.01 . 1 . . . . . . . . 6720 1 71 . 1 1 15 15 PRO HB2 H 1 2.260 0.01 . 2 . . . . . . . . 6720 1 72 . 1 1 15 15 PRO HG2 H 1 1.980 0.01 . 2 . . . . . . . . 6720 1 73 . 1 1 15 15 PRO HD2 H 1 3.700 0.01 . 2 . . . . . . . . 6720 1 74 . 1 1 15 15 PRO HD3 H 1 3.400 0.01 . 2 . . . . . . . . 6720 1 75 . 1 1 16 16 GLN H H 1 9.120 0.01 . 1 . . . . . . . . 6720 1 76 . 1 1 16 16 GLN HA H 1 4.190 0.01 . 1 . . . . . . . . 6720 1 77 . 1 1 16 16 GLN HB2 H 1 2.090 0.01 . 2 . . . . . . . . 6720 1 78 . 1 1 16 16 GLN HG2 H 1 2.550 0.01 . 1 . . . . . . . . 6720 1 79 . 1 1 16 16 GLN HG3 H 1 2.330 0.01 . 1 . . . . . . . . 6720 1 80 . 1 1 17 17 ILE H H 1 7.260 0.01 . 1 . . . . . . . . 6720 1 81 . 1 1 17 17 ILE HA H 1 4.190 0.01 . 1 . . . . . . . . 6720 1 82 . 1 1 17 17 ILE HB H 1 1.860 0.01 . 1 . . . . . . . . 6720 1 83 . 1 1 17 17 ILE HG21 H 1 1.080 0.01 . 1 . . . . . . . . 6720 1 84 . 1 1 17 17 ILE HG22 H 1 1.080 0.01 . 1 . . . . . . . . 6720 1 85 . 1 1 17 17 ILE HG23 H 1 1.080 0.01 . 1 . . . . . . . . 6720 1 86 . 1 1 17 17 ILE HG12 H 1 1.580 0.01 . 1 . . . . . . . . 6720 1 87 . 1 1 18 18 CYS H H 1 7.660 0.01 . 1 . . . . . . . . 6720 1 88 . 1 1 18 18 CYS HA H 1 4.900 0.01 . 1 . . . . . . . . 6720 1 89 . 1 1 18 18 CYS HB2 H 1 3.330 0.01 . 2 . . . . . . . . 6720 1 90 . 1 1 18 18 CYS HB3 H 1 2.580 0.01 . 2 . . . . . . . . 6720 1 stop_ save_