################################### # 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 19385 _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 DQF-COSY' 1 $sample_1 . 19385 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . 19385 1 3 '2D 1H-13C HSQC' 1 $sample_1 . 19385 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 GLU H H 1 7.990 0.025 . 1 . . . . 1 GLU H . 19385 1 2 . 1 1 1 1 GLU HA H 1 4.550 0.025 . 1 . . . . 1 GLU HA . 19385 1 3 . 1 1 1 1 GLU HB2 H 1 2.980 0.025 . 2 . . . . 1 GLU HB2 . 19385 1 4 . 1 1 1 1 GLU HB3 H 1 3.110 0.025 . 2 . . . . 1 GLU HB3 . 19385 1 5 . 1 1 1 1 GLU HG2 H 1 4.280 0.025 . 2 . . . . 1 GLU HG2 . 19385 1 6 . 1 1 1 1 GLU HG3 H 1 4.280 0.025 . 2 . . . . 1 GLU HG3 . 19385 1 7 . 1 1 2 2 ARG H H 1 8.347 0.025 . 1 . . . . 2 ARG H . 19385 1 8 . 1 1 2 2 ARG HA H 1 4.170 0.025 . 1 . . . . 2 ARG HA . 19385 1 9 . 1 1 2 2 ARG HB3 H 1 1.648 0.025 . 2 . . . . 2 ARG HB3 . 19385 1 10 . 1 1 2 2 ARG HB2 H 1 1.648 0.025 . 2 . . . . 2 ARG HB2 . 19385 1 11 . 1 1 2 2 ARG HG3 H 1 1.520 0.025 . 2 . . . . 2 ARG HG3 . 19385 1 12 . 1 1 2 2 ARG HG2 H 1 1.520 0.025 . 2 . . . . 2 ARG HG2 . 19385 1 13 . 1 1 2 2 ARG HD2 H 1 2.996 0.025 . 2 . . . . 2 ARG HD2 . 19385 1 14 . 1 1 2 2 ARG HD3 H 1 2.996 0.025 . 2 . . . . 2 ARG HD3 . 19385 1 15 . 1 1 2 2 ARG HH11 H 1 7.040 0.025 . 1 . . . . 2 ARG NH1 . 19385 1 16 . 1 1 2 2 ARG HH12 H 1 7.040 0.025 . 1 . . . . 2 ARG NH1 . 19385 1 17 . 1 1 3 3 LEU H H 1 8.198 0.025 . 1 . . . . 3 LEU H . 19385 1 18 . 1 1 3 3 LEU HA H 1 4.321 0.025 . 1 . . . . 3 LEU HA . 19385 1 19 . 1 1 3 3 LEU HB2 H 1 1.540 0.025 . 2 . . . . 3 LEU HB2 . 19385 1 20 . 1 1 3 3 LEU HB3 H 1 1.483 0.025 . 2 . . . . 3 LEU HB3 . 19385 1 21 . 1 1 3 3 LEU HD11 H 1 0.769 0.025 . 2 . . . . 3 LEU QD1 . 19385 1 22 . 1 1 3 3 LEU HD12 H 1 0.769 0.025 . 2 . . . . 3 LEU QD1 . 19385 1 23 . 1 1 3 3 LEU HD13 H 1 0.769 0.025 . 2 . . . . 3 LEU QD1 . 19385 1 24 . 1 1 3 3 LEU HD21 H 1 0.830 0.025 . 2 . . . . 3 LEU QD2 . 19385 1 25 . 1 1 3 3 LEU HD22 H 1 0.830 0.025 . 2 . . . . 3 LEU QD2 . 19385 1 26 . 1 1 3 3 LEU HD23 H 1 0.830 0.025 . 2 . . . . 3 LEU QD2 . 19385 1 27 . 1 1 4 4 CYS H H 1 8.296 0.025 . 1 . . . . 4 CYS H . 19385 1 28 . 1 1 4 4 CYS HA H 1 4.470 0.025 . 1 . . . . 4 CYS HA . 19385 1 29 . 1 1 4 4 CYS HB2 H 1 2.280 0.025 . 2 . . . . 4 CYS HB2 . 19385 1 30 . 1 1 4 4 CYS HB3 H 1 2.568 0.025 . 2 . . . . 4 CYS HB3 . 19385 1 31 . 1 1 5 5 CYS H H 1 7.926 0.025 . 1 . . . . 5 CYS H . 19385 1 32 . 1 1 5 5 CYS HA H 1 4.238 0.025 . 1 . . . . 5 CYS HA . 19385 1 33 . 1 1 5 5 CYS HB2 H 1 2.880 0.025 . 2 . . . . 5 CYS HB2 . 19385 1 34 . 1 1 5 5 CYS HB3 H 1 3.250 0.025 . 2 . . . . 5 CYS HB3 . 19385 1 35 . 1 1 6 6 GLY H H 1 8.511 0.025 . 1 . . . . 6 GLY H . 19385 1 36 . 1 1 6 6 GLY HA3 H 1 3.779 0.025 . 2 . . . . 6 GLY HA3 . 19385 1 37 . 1 1 6 6 GLY HA2 H 1 3.828 0.025 . 2 . . . . 6 GLY HA2 . 19385 1 38 . 1 1 7 7 PHE H H 1 7.371 0.025 . 1 . . . . 7 PHE H . 19385 1 39 . 1 1 7 7 PHE HA H 1 4.961 0.025 . 1 . . . . 7 PHE HA . 19385 1 40 . 1 1 7 7 PHE HB2 H 1 2.980 0.025 . 2 . . . . 7 PHE HB2 . 19385 1 41 . 1 1 7 7 PHE HB3 H 1 3.084 0.025 . 2 . . . . 7 PHE HB3 . 19385 1 42 . 1 1 7 7 PHE HD1 H 1 7.111 0.025 . 1 . . . . 7 PHE HD1 . 19385 1 43 . 1 1 7 7 PHE HE1 H 1 7.185 0.025 . 1 . . . . 7 PHE HE1 . 19385 1 44 . 1 1 7 7 PHE HZ H 1 7.320 0.025 . 1 . . . . 7 PHE HZ . 19385 1 45 . 1 1 7 7 PHE HE2 H 1 7.185 0.025 . 1 . . . . 7 PHE HE2 . 19385 1 46 . 1 1 7 7 PHE HD2 H 1 7.111 0.025 . 1 . . . . 7 PHE HD2 . 19385 1 47 . 1 1 8 8 HYP HA H 1 4.410 0.025 . 1 . . . . 8 HYP HA . 19385 1 48 . 1 1 8 8 HYP HB2 H 1 2.050 0.025 . 2 . . . . 8 HYP HB2 . 19385 1 49 . 1 1 8 8 HYP HB3 H 1 2.321 0.025 . 2 . . . . 8 HYP HB3 . 19385 1 50 . 1 1 8 8 HYP HG H 1 4.610 0.025 . 1 . . . . 8 HYP HG2 . 19385 1 51 . 1 1 8 8 HYP HD22 H 1 3.880 0.025 . 2 . . . . 8 HYP HD2 . 19385 1 52 . 1 1 8 8 HYP HD23 H 1 3.750 0.025 . 2 . . . . 8 HYP HD3 . 19385 1 53 . 1 1 9 9 LYS H H 1 8.787 0.025 . 1 . . . . 9 LYS H . 19385 1 54 . 1 1 9 9 LYS HA H 1 3.980 0.025 . 1 . . . . 9 LYS HA . 19385 1 55 . 1 1 9 9 LYS HB3 H 1 1.920 0.025 . 2 . . . . 9 LYS HB3 . 19385 1 56 . 1 1 9 9 LYS HB2 H 1 1.920 0.025 . 2 . . . . 9 LYS HB2 . 19385 1 57 . 1 1 9 9 LYS HG2 H 1 1.350 0.025 . 2 . . . . 9 LYS HG2 . 19385 1 58 . 1 1 9 9 LYS HG3 H 1 1.320 0.025 . 2 . . . . 9 LYS HG3 . 19385 1 59 . 1 1 9 9 LYS HD2 H 1 1.840 0.025 . 2 . . . . 9 LYS HD2 . 19385 1 60 . 1 1 9 9 LYS HD3 H 1 1.840 0.025 . 2 . . . . 9 LYS HD3 . 19385 1 61 . 1 1 9 9 LYS HE2 H 1 2.900 0.025 . 2 . . . . 9 LYS HE2 . 19385 1 62 . 1 1 9 9 LYS HE3 H 1 2.900 0.025 . 2 . . . . 9 LYS HE3 . 19385 1 63 . 1 1 9 9 LYS HZ1 H 1 7.420 0.025 . 1 . . . . 9 LYS HZ1 . 19385 1 64 . 1 1 9 9 LYS HZ2 H 1 7.420 0.025 . 1 . . . . 9 LYS HZ1 . 19385 1 65 . 1 1 9 9 LYS HZ3 H 1 7.420 0.025 . 1 . . . . 9 LYS HZ1 . 19385 1 66 . 1 1 10 10 SER H H 1 7.765 0.025 . 1 . . . . 10 SER H . 19385 1 67 . 1 1 10 10 SER HA H 1 4.004 0.025 . 1 . . . . 10 SER HA . 19385 1 68 . 1 1 10 10 SER HB2 H 1 3.379 0.025 . 2 . . . . 10 SER HB2 . 19385 1 69 . 1 1 10 10 SER HB3 H 1 3.800 0.025 . 2 . . . . 10 SER HB3 . 19385 1 70 . 1 1 11 11 CYS H H 1 8.137 0.025 . 1 . . . . 11 CYS H . 19385 1 71 . 1 1 11 11 CYS HA H 1 4.389 0.025 . 1 . . . . 11 CYS HA . 19385 1 72 . 1 1 11 11 CYS HB2 H 1 2.880 0.025 . 2 . . . . 11 CYS HB2 . 19385 1 73 . 1 1 11 11 CYS HB3 H 1 3.110 0.025 . 2 . . . . 11 CYS HB3 . 19385 1 74 . 1 1 12 12 ARG H H 1 7.410 0.025 . 1 . . . . 12 ARG H . 19385 1 75 . 1 1 12 12 ARG HA H 1 4.189 0.025 . 1 . . . . 12 ARG HA . 19385 1 76 . 1 1 12 12 ARG HB2 H 1 1.930 0.025 . 2 . . . . 12 ARG HB2 . 19385 1 77 . 1 1 12 12 ARG HB3 H 1 1.930 0.025 . 2 . . . . 12 ARG HB3 . 19385 1 78 . 1 1 12 12 ARG HG3 H 1 1.790 0.025 . 2 . . . . 12 ARG HG3 . 19385 1 79 . 1 1 12 12 ARG HG2 H 1 1.790 0.025 . 2 . . . . 12 ARG HG2 . 19385 1 80 . 1 1 12 12 ARG HD2 H 1 3.130 0.025 . 2 . . . . 12 ARG HD2 . 19385 1 81 . 1 1 12 12 ARG HD3 H 1 2.910 0.025 . 2 . . . . 12 ARG HD3 . 19385 1 82 . 1 1 12 12 ARG HH11 H 1 7.180 0.025 . 1 . . . . 12 ARG NH1 . 19385 1 83 . 1 1 12 12 ARG HH12 H 1 7.180 0.025 . 1 . . . . 12 ARG NH1 . 19385 1 84 . 1 1 13 13 SER H H 1 7.723 0.025 . 1 . . . . 13 SER H . 19385 1 85 . 1 1 13 13 SER HA H 1 4.460 0.025 . 1 . . . . 13 SER HA . 19385 1 86 . 1 1 13 13 SER HB2 H 1 4.008 0.025 . 2 . . . . 13 SER HB2 . 19385 1 87 . 1 1 13 13 SER HB3 H 1 4.460 0.025 . 2 . . . . 13 SER HB3 . 19385 1 88 . 1 1 14 14 ARG H H 1 9.020 0.025 . 1 . . . . 14 ARG H . 19385 1 89 . 1 1 14 14 ARG HA H 1 3.950 0.025 . 1 . . . . 14 ARG HA . 19385 1 90 . 1 1 14 14 ARG HB2 H 1 1.800 0.025 . 2 . . . . 14 ARG HB2 . 19385 1 91 . 1 1 14 14 ARG HB3 H 1 1.870 0.025 . 2 . . . . 14 ARG HB3 . 19385 1 92 . 1 1 14 14 ARG HG2 H 1 1.620 0.025 . 2 . . . . 14 ARG HG2 . 19385 1 93 . 1 1 14 14 ARG HG3 H 1 1.680 0.025 . 2 . . . . 14 ARG HG3 . 19385 1 94 . 1 1 14 14 ARG HD3 H 1 3.180 0.025 . 2 . . . . 14 ARG HD3 . 19385 1 95 . 1 1 14 14 ARG HD2 H 1 3.180 0.025 . 2 . . . . 14 ARG HD2 . 19385 1 96 . 1 1 14 14 ARG HH11 H 1 7.176 0.025 . 1 . . . . 14 ARG NH1 . 19385 1 97 . 1 1 14 14 ARG HH12 H 1 7.176 0.025 . 1 . . . . 14 ARG NH1 . 19385 1 98 . 1 1 15 15 GLN H H 1 8.557 0.025 . 1 . . . . 15 GLN H . 19385 1 99 . 1 1 15 15 GLN HA H 1 4.100 0.025 . 1 . . . . 15 GLN HA . 19385 1 100 . 1 1 15 15 GLN HB3 H 1 2.020 0.025 . 2 . . . . 15 GLN HB3 . 19385 1 101 . 1 1 15 15 GLN HB2 H 1 2.020 0.025 . 2 . . . . 15 GLN HB2 . 19385 1 102 . 1 1 15 15 GLN HG2 H 1 2.380 0.025 . 2 . . . . 15 GLN HG2 . 19385 1 103 . 1 1 15 15 GLN HG3 H 1 2.380 0.025 . 2 . . . . 15 GLN HG3 . 19385 1 104 . 1 1 15 15 GLN HE21 H 1 7.146 0.025 . 2 . . . . 15 GLN HE21 . 19385 1 105 . 1 1 16 16 CYS H H 1 7.486 0.025 . 1 . . . . 16 CYS H . 19385 1 106 . 1 1 16 16 CYS HA H 1 4.780 0.025 . 1 . . . . 16 CYS HA . 19385 1 107 . 1 1 16 16 CYS HB2 H 1 2.996 0.025 . 2 . . . . 16 CYS HB2 . 19385 1 108 . 1 1 16 16 CYS HB3 H 1 3.180 0.025 . 2 . . . . 16 CYS HB3 . 19385 1 109 . 1 1 17 17 LYS H H 1 7.855 0.025 . 1 . . . . 17 LYS H . 19385 1 110 . 1 1 17 17 LYS HA H 1 4.110 0.025 . 1 . . . . 17 LYS HA . 19385 1 111 . 1 1 17 17 LYS HB2 H 1 1.800 0.025 . 2 . . . . 17 LYS HB2 . 19385 1 112 . 1 1 17 17 LYS HB3 H 1 1.930 0.025 . 2 . . . . 17 LYS HB3 . 19385 1 113 . 1 1 17 17 LYS HG3 H 1 1.480 0.025 . 2 . . . . 17 LYS HG3 . 19385 1 114 . 1 1 17 17 LYS HG2 H 1 1.480 0.025 . 2 . . . . 17 LYS HG2 . 19385 1 115 . 1 1 17 17 LYS HD2 H 1 1.610 0.025 . 2 . . . . 17 LYS HD2 . 19385 1 116 . 1 1 17 17 LYS HD3 H 1 1.690 0.025 . 2 . . . . 17 LYS HD3 . 19385 1 117 . 1 1 17 17 LYS HE3 H 1 2.760 0.025 . 2 . . . . 17 LYS HE3 . 19385 1 118 . 1 1 17 17 LYS HE2 H 1 2.760 0.025 . 2 . . . . 17 LYS HE2 . 19385 1 119 . 1 1 18 18 HYP HA H 1 4.440 0.025 . 1 . . . . 18 HYP HA . 19385 1 120 . 1 1 18 18 HYP HB2 H 1 2.340 0.025 . 2 . . . . 18 HYP HB2 . 19385 1 121 . 1 1 18 18 HYP HB3 H 1 2.300 0.025 . 2 . . . . 18 HYP HB3 . 19385 1 122 . 1 1 18 18 HYP HG H 1 3.240 0.025 . 1 . . . . 18 HYP HG2 . 19385 1 123 . 1 1 18 18 HYP HD22 H 1 3.840 0.025 . 2 . . . . 18 HYP HD2 . 19385 1 124 . 1 1 18 18 HYP HD23 H 1 3.740 0.025 . 2 . . . . 18 HYP HD3 . 19385 1 125 . 1 1 19 19 HIS H H 1 8.180 0.025 . 1 . . . . 19 HIS H . 19385 1 126 . 1 1 19 19 HIS HA H 1 4.370 0.025 . 1 . . . . 19 HIS HA . 19385 1 127 . 1 1 19 19 HIS HB2 H 1 3.280 0.025 . 2 . . . . 19 HIS HB2 . 19385 1 128 . 1 1 19 19 HIS HB3 H 1 3.550 0.025 . 2 . . . . 19 HIS HB3 . 19385 1 129 . 1 1 19 19 HIS HE1 H 1 7.310 0.025 . 1 . . . . 19 HIS HE1 . 19385 1 130 . 1 1 20 20 ARG H H 1 8.980 0.025 . 1 . . . . 20 ARG H . 19385 1 131 . 1 1 20 20 ARG HA H 1 4.050 0.025 . 1 . . . . 20 ARG HA . 19385 1 132 . 1 1 20 20 ARG HB2 H 1 1.850 0.025 . 2 . . . . 20 ARG HB2 . 19385 1 133 . 1 1 20 20 ARG HB3 H 1 1.850 0.025 . 2 . . . . 20 ARG HB3 . 19385 1 134 . 1 1 20 20 ARG HG2 H 1 1.610 0.025 . 2 . . . . 20 ARG HG2 . 19385 1 135 . 1 1 20 20 ARG HG3 H 1 1.680 0.025 . 2 . . . . 20 ARG HG3 . 19385 1 136 . 1 1 20 20 ARG HD2 H 1 3.270 0.025 . 2 . . . . 20 ARG HD2 . 19385 1 137 . 1 1 20 20 ARG HD3 H 1 3.160 0.025 . 2 . . . . 20 ARG HD3 . 19385 1 138 . 1 1 20 20 ARG HH11 H 1 7.147 0.025 . 1 . . . . 20 ARG NH1 . 19385 1 139 . 1 1 20 20 ARG HH12 H 1 7.147 0.025 . 1 . . . . 20 ARG NH1 . 19385 1 140 . 1 1 21 21 CYS H H 1 8.520 0.025 . 1 . . . . 21 CYS H . 19385 1 141 . 1 1 21 21 CYS HA H 1 4.530 0.025 . 1 . . . . 21 CYS HA . 19385 1 142 . 1 1 21 21 CYS HB2 H 1 3.030 0.025 . 2 . . . . 21 CYS HB2 . 19385 1 143 . 1 1 21 21 CYS HB3 H 1 3.170 0.025 . 2 . . . . 21 CYS HB3 . 19385 1 144 . 1 1 22 22 CYS H H 1 7.920 0.025 . 1 . . . . 22 CYS H . 19385 1 145 . 1 1 22 22 CYS HA H 1 4.830 0.025 . 1 . . . . 22 CYS HA . 19385 1 146 . 1 1 22 22 CYS HB2 H 1 3.080 0.025 . 2 . . . . 22 CYS HB2 . 19385 1 147 . 1 1 22 22 CYS HB3 H 1 3.410 0.025 . 2 . . . . 22 CYS HB3 . 19385 1 stop_ save_