################################### # 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 6040 _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 . 6040 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 3.940 0.02 . 1 . . . . . . . . 6040 1 2 . 1 1 1 1 GLY HA3 H 1 3.940 0.02 . 1 . . . . . . . . 6040 1 3 . 1 1 2 2 ARG H H 1 8.470 0.02 . 1 . . . . . . . . 6040 1 4 . 1 1 2 2 ARG HA H 1 4.480 0.02 . 1 . . . . . . . . 6040 1 5 . 1 1 2 2 ARG HB2 H 1 1.760 0.02 . 1 . . . . . . . . 6040 1 6 . 1 1 2 2 ARG HB3 H 1 1.760 0.02 . 1 . . . . . . . . 6040 1 7 . 1 1 2 2 ARG HG2 H 1 2.080 0.02 . 1 . . . . . . . . 6040 1 8 . 1 1 2 2 ARG HG3 H 1 2.080 0.02 . 1 . . . . . . . . 6040 1 9 . 1 1 2 2 ARG HD3 H 1 3.240 0.02 . 1 . . . . . . . . 6040 1 10 . 1 1 2 2 ARG HD2 H 1 3.240 0.02 . 1 . . . . . . . . 6040 1 11 . 1 1 2 2 ARG HE H 1 7.200 0.02 . 1 . . . . . . . . 6040 1 12 . 1 1 3 3 MET H H 1 8.530 0.02 . 1 . . . . . . . . 6040 1 13 . 1 1 3 3 MET HA H 1 4.380 0.02 . 1 . . . . . . . . 6040 1 14 . 1 1 3 3 MET HB2 H 1 2.200 0.02 . 2 . . . . . . . . 6040 1 15 . 1 1 3 3 MET HB3 H 1 2.050 0.02 . 2 . . . . . . . . 6040 1 16 . 1 1 3 3 MET HG2 H 1 2.600 0.02 . 2 . . . . . . . . 6040 1 17 . 1 1 3 3 MET HG3 H 1 2.540 0.02 . 2 . . . . . . . . 6040 1 18 . 1 1 4 4 LEU N N 15 119.400 0.02 . 1 . . . . . . . . 6040 1 19 . 1 1 4 4 LEU H H 1 8.470 0.02 . 1 . . . . . . . . 6040 1 20 . 1 1 4 4 LEU HA H 1 4.310 0.02 . 1 . . . . . . . . 6040 1 21 . 1 1 4 4 LEU HB2 H 1 1.870 0.02 . 2 . . . . . . . . 6040 1 22 . 1 1 4 4 LEU HB3 H 1 1.750 0.02 . 2 . . . . . . . . 6040 1 23 . 1 1 4 4 LEU HD11 H 1 0.930 0.02 . 2 . . . . . . . . 6040 1 24 . 1 1 4 4 LEU HD12 H 1 0.930 0.02 . 2 . . . . . . . . 6040 1 25 . 1 1 4 4 LEU HD13 H 1 0.930 0.02 . 2 . . . . . . . . 6040 1 26 . 1 1 4 4 LEU HD21 H 1 0.980 0.02 . 2 . . . . . . . . 6040 1 27 . 1 1 4 4 LEU HD22 H 1 0.980 0.02 . 2 . . . . . . . . 6040 1 28 . 1 1 4 4 LEU HD23 H 1 0.980 0.02 . 2 . . . . . . . . 6040 1 29 . 1 1 5 5 PRO HA H 1 4.090 0.02 . 1 . . . . . . . . 6040 1 30 . 1 1 5 5 PRO HB2 H 1 2.190 0.02 . 1 . . . . . . . . 6040 1 31 . 1 1 5 5 PRO HB3 H 1 2.190 0.02 . 1 . . . . . . . . 6040 1 32 . 1 1 5 5 PRO HG2 H 1 1.930 0.02 . 2 . . . . . . . . 6040 1 33 . 1 1 5 5 PRO HG3 H 1 1.910 0.02 . 2 . . . . . . . . 6040 1 34 . 1 1 5 5 PRO HD2 H 1 3.690 0.02 . 2 . . . . . . . . 6040 1 35 . 1 1 5 5 PRO HD3 H 1 3.580 0.02 . 2 . . . . . . . . 6040 1 36 . 1 1 6 6 GLN H H 1 7.570 0.02 . 1 . . . . . . . . 6040 1 37 . 1 1 6 6 GLN HA H 1 4.100 0.02 . 1 . . . . . . . . 6040 1 38 . 1 1 6 6 GLN HB2 H 1 2.270 0.02 . 2 . . . . . . . . 6040 1 39 . 1 1 6 6 GLN HB3 H 1 2.190 0.02 . 2 . . . . . . . . 6040 1 40 . 1 1 6 6 GLN HG2 H 1 2.500 0.02 . 2 . . . . . . . . 6040 1 41 . 1 1 6 6 GLN HG3 H 1 2.470 0.02 . 2 . . . . . . . . 6040 1 42 . 1 1 7 7 LEU N N 15 120.600 0.02 . 1 . . . . . . . . 6040 1 43 . 1 1 7 7 LEU H H 1 8.100 0.02 . 1 . . . . . . . . 6040 1 44 . 1 1 7 7 LEU HA H 1 4.090 0.02 . 1 . . . . . . . . 6040 1 45 . 1 1 7 7 LEU HB2 H 1 1.870 0.02 . 2 . . . . . . . . 6040 1 46 . 1 1 7 7 LEU HB3 H 1 1.760 0.02 . 2 . . . . . . . . 6040 1 47 . 1 1 7 7 LEU HD11 H 1 0.910 0.02 . 4 . . . . . . . . 6040 1 48 . 1 1 7 7 LEU HD12 H 1 0.910 0.02 . 4 . . . . . . . . 6040 1 49 . 1 1 7 7 LEU HD13 H 1 0.910 0.02 . 4 . . . . . . . . 6040 1 50 . 1 1 7 7 LEU HD21 H 1 0.950 0.02 . 4 . . . . . . . . 6040 1 51 . 1 1 7 7 LEU HD22 H 1 0.950 0.02 . 4 . . . . . . . . 6040 1 52 . 1 1 7 7 LEU HD23 H 1 0.950 0.02 . 4 . . . . . . . . 6040 1 53 . 1 1 8 8 VAL N N 15 117.200 0.02 . 1 . . . . . . . . 6040 1 54 . 1 1 8 8 VAL H H 1 8.160 0.02 . 1 . . . . . . . . 6040 1 55 . 1 1 8 8 VAL HA H 1 3.520 0.02 . 1 . . . . . . . . 6040 1 56 . 1 1 8 8 VAL HB H 1 2.200 0.02 . 1 . . . . . . . . 6040 1 57 . 1 1 8 8 VAL HG21 H 1 1.030 0.02 . 4 . . . . . . . . 6040 1 58 . 1 1 8 8 VAL HG22 H 1 1.030 0.02 . 4 . . . . . . . . 6040 1 59 . 1 1 8 8 VAL HG23 H 1 1.030 0.02 . 4 . . . . . . . . 6040 1 60 . 1 1 8 8 VAL HG11 H 1 0.960 0.02 . 4 . . . . . . . . 6040 1 61 . 1 1 8 8 VAL HG12 H 1 0.960 0.02 . 4 . . . . . . . . 6040 1 62 . 1 1 8 8 VAL HG13 H 1 0.960 0.02 . 4 . . . . . . . . 6040 1 63 . 1 1 9 9 CYS H H 1 7.970 0.02 . 1 . . . . . . . . 6040 1 64 . 1 1 9 9 CYS HA H 1 4.080 0.02 . 1 . . . . . . . . 6040 1 65 . 1 1 9 9 CYS HB2 H 1 3.060 0.02 . 2 . . . . . . . . 6040 1 66 . 1 1 9 9 CYS HB3 H 1 2.960 0.02 . 2 . . . . . . . . 6040 1 67 . 1 1 10 10 ARG H H 1 7.790 0.02 . 1 . . . . . . . . 6040 1 68 . 1 1 10 10 ARG HA H 1 4.080 0.02 . 1 . . . . . . . . 6040 1 69 . 1 1 10 10 ARG HB2 H 1 2.010 0.02 . 1 . . . . . . . . 6040 1 70 . 1 1 10 10 ARG HB3 H 1 2.010 0.02 . 1 . . . . . . . . 6040 1 71 . 1 1 10 10 ARG HG2 H 1 1.860 0.02 . 1 . . . . . . . . 6040 1 72 . 1 1 10 10 ARG HG3 H 1 1.860 0.02 . 1 . . . . . . . . 6040 1 73 . 1 1 10 10 ARG HD2 H 1 3.190 0.02 . 1 . . . . . . . . 6040 1 74 . 1 1 10 10 ARG HD3 H 1 3.190 0.02 . 1 . . . . . . . . 6040 1 75 . 1 1 10 10 ARG HE H 1 7.220 0.02 . 1 . . . . . . . . 6040 1 76 . 1 1 11 11 LEU N N 15 119.700 0.02 . 1 . . . . . . . . 6040 1 77 . 1 1 11 11 LEU H H 1 8.030 0.02 . 1 . . . . . . . . 6040 1 78 . 1 1 11 11 LEU HA H 1 4.120 0.02 . 1 . . . . . . . . 6040 1 79 . 1 1 11 11 LEU HB2 H 1 1.890 0.02 . 2 . . . . . . . . 6040 1 80 . 1 1 11 11 LEU HB3 H 1 1.680 0.02 . 2 . . . . . . . . 6040 1 81 . 1 1 11 11 LEU HD11 H 1 0.900 0.02 . 4 . . . . . . . . 6040 1 82 . 1 1 11 11 LEU HD12 H 1 0.900 0.02 . 4 . . . . . . . . 6040 1 83 . 1 1 11 11 LEU HD13 H 1 0.900 0.02 . 4 . . . . . . . . 6040 1 84 . 1 1 11 11 LEU HD21 H 1 0.930 0.02 . 4 . . . . . . . . 6040 1 85 . 1 1 11 11 LEU HD22 H 1 0.930 0.02 . 4 . . . . . . . . 6040 1 86 . 1 1 11 11 LEU HD23 H 1 0.930 0.02 . 4 . . . . . . . . 6040 1 87 . 1 1 12 12 VAL N N 15 117.500 0.02 . 1 . . . . . . . . 6040 1 88 . 1 1 12 12 VAL H H 1 8.270 0.02 . 1 . . . . . . . . 6040 1 89 . 1 1 12 12 VAL HA H 1 3.730 0.02 . 1 . . . . . . . . 6040 1 90 . 1 1 12 12 VAL HB H 1 2.200 0.02 . 1 . . . . . . . . 6040 1 91 . 1 1 12 12 VAL HG21 H 1 1.050 0.02 . 4 . . . . . . . . 6040 1 92 . 1 1 12 12 VAL HG22 H 1 1.050 0.02 . 4 . . . . . . . . 6040 1 93 . 1 1 12 12 VAL HG23 H 1 1.050 0.02 . 4 . . . . . . . . 6040 1 94 . 1 1 12 12 VAL HG11 H 1 0.900 0.02 . 4 . . . . . . . . 6040 1 95 . 1 1 12 12 VAL HG12 H 1 0.900 0.02 . 4 . . . . . . . . 6040 1 96 . 1 1 12 12 VAL HG13 H 1 0.900 0.02 . 4 . . . . . . . . 6040 1 97 . 1 1 13 13 LEU N N 15 119.600 0.02 . 1 . . . . . . . . 6040 1 98 . 1 1 13 13 LEU H H 1 7.850 0.02 . 1 . . . . . . . . 6040 1 99 . 1 1 13 13 LEU HA H 1 4.190 0.02 . 1 . . . . . . . . 6040 1 100 . 1 1 13 13 LEU HB2 H 1 1.810 0.02 . 2 . . . . . . . . 6040 1 101 . 1 1 13 13 LEU HB3 H 1 1.630 0.02 . 2 . . . . . . . . 6040 1 102 . 1 1 13 13 LEU HD11 H 1 0.890 0.02 . 4 . . . . . . . . 6040 1 103 . 1 1 13 13 LEU HD12 H 1 0.890 0.02 . 4 . . . . . . . . 6040 1 104 . 1 1 13 13 LEU HD13 H 1 0.890 0.02 . 4 . . . . . . . . 6040 1 105 . 1 1 13 13 LEU HD21 H 1 0.910 0.02 . 4 . . . . . . . . 6040 1 106 . 1 1 13 13 LEU HD22 H 1 0.910 0.02 . 4 . . . . . . . . 6040 1 107 . 1 1 13 13 LEU HD23 H 1 0.910 0.02 . 4 . . . . . . . . 6040 1 108 . 1 1 14 14 ARG H H 1 7.800 0.02 . 1 . . . . . . . . 6040 1 109 . 1 1 14 14 ARG HA H 1 4.260 0.02 . 1 . . . . . . . . 6040 1 110 . 1 1 14 14 ARG HB2 H 1 2.070 0.02 . 1 . . . . . . . . 6040 1 111 . 1 1 14 14 ARG HB3 H 1 2.070 0.02 . 1 . . . . . . . . 6040 1 112 . 1 1 14 14 ARG HG3 H 1 1.790 0.02 . 1 . . . . . . . . 6040 1 113 . 1 1 14 14 ARG HG2 H 1 1.790 0.02 . 1 . . . . . . . . 6040 1 114 . 1 1 14 14 ARG HD2 H 1 3.260 0.02 . 2 . . . . . . . . 6040 1 115 . 1 1 14 14 ARG HD3 H 1 3.190 0.02 . 2 . . . . . . . . 6040 1 116 . 1 1 14 14 ARG HE H 1 7.220 0.02 . 1 . . . . . . . . 6040 1 117 . 1 1 15 15 CYS H H 1 7.860 0.02 . 1 . . . . . . . . 6040 1 118 . 1 1 15 15 CYS HA H 1 4.560 0.02 . 1 . . . . . . . . 6040 1 119 . 1 1 15 15 CYS HB2 H 1 3.090 0.02 . 2 . . . . . . . . 6040 1 120 . 1 1 15 15 CYS HB3 H 1 2.910 0.02 . 2 . . . . . . . . 6040 1 121 . 1 1 16 16 SER H H 1 7.640 0.02 . 1 . . . . . . . . 6040 1 122 . 1 1 16 16 SER HA H 1 4.310 0.02 . 1 . . . . . . . . 6040 1 123 . 1 1 16 16 SER HB2 H 1 3.910 0.02 . 1 . . . . . . . . 6040 1 124 . 1 1 16 16 SER HB3 H 1 3.910 0.02 . 1 . . . . . . . . 6040 1 stop_ save_