################################### # 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 25201 _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 2 '2D 1H-1H TOCSY' . . . 25201 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 3.710 0.02 . 2 . . . A 1 GLY HA2 . 25201 1 2 . 1 1 1 1 GLY HA3 H 1 3.850 0.02 . 2 . . . A 1 GLY HA3 . 25201 1 3 . 1 1 1 1 GLY H H 1 7.960 0.02 . 1 . . . A 1 GLY H1 . 25201 1 4 . 1 1 2 2 TYR H H 1 8.010 0.02 . 1 . . . A 2 TYR H . 25201 1 5 . 1 1 2 2 TYR HA H 1 4.410 0.02 . 1 . . . A 2 TYR HA . 25201 1 6 . 1 1 2 2 TYR HB2 H 1 3.040 0.02 . 2 . . . A 2 TYR HB2 . 25201 1 7 . 1 1 2 2 TYR HB3 H 1 2.990 0.02 . 2 . . . A 2 TYR HB3 . 25201 1 8 . 1 1 2 2 TYR HD1 H 1 7.050 0.02 . 1 . . . A 2 TYR HD1 . 25201 1 9 . 1 1 2 2 TYR HD2 H 1 7.050 0.02 . 1 . . . A 2 TYR HD2 . 25201 1 10 . 1 1 2 2 TYR HE1 H 1 6.750 0.02 . 1 . . . A 2 TYR HE1 . 25201 1 11 . 1 1 2 2 TYR HE2 H 1 6.750 0.02 . 1 . . . A 2 TYR HE2 . 25201 1 12 . 1 1 3 3 SER H H 1 8.300 0.02 . 1 . . . A 3 SER H . 25201 1 13 . 1 1 3 3 SER HA H 1 4.260 0.02 . 1 . . . A 3 SER HA . 25201 1 14 . 1 1 3 3 SER HB2 H 1 4.000 0.02 . 2 . . . A 3 SER HB2 . 25201 1 15 . 1 1 3 3 SER HB3 H 1 3.920 0.02 . 2 . . . A 3 SER HB3 . 25201 1 16 . 1 1 4 4 LEU H H 1 7.730 0.02 . 1 . . . A 4 LEU H . 25201 1 17 . 1 1 4 4 LEU HA H 1 4.090 0.02 . 1 . . . A 4 LEU HA . 25201 1 18 . 1 1 4 4 LEU HB2 H 1 1.450 0.02 . 2 . . . A 4 LEU HB2 . 25201 1 19 . 1 1 4 4 LEU HB3 H 1 1.520 0.02 . 2 . . . A 4 LEU HB3 . 25201 1 20 . 1 1 4 4 LEU HD11 H 1 0.770 0.02 . 2 . . . A 4 LEU HD11 . 25201 1 21 . 1 1 4 4 LEU HD12 H 1 0.770 0.02 . 2 . . . A 4 LEU HD12 . 25201 1 22 . 1 1 4 4 LEU HD13 H 1 0.770 0.02 . 2 . . . A 4 LEU HD13 . 25201 1 23 . 1 1 4 4 LEU HD21 H 1 0.840 0.02 . 2 . . . A 4 LEU HD21 . 25201 1 24 . 1 1 4 4 LEU HD22 H 1 0.840 0.02 . 2 . . . A 4 LEU HD22 . 25201 1 25 . 1 1 4 4 LEU HD23 H 1 0.840 0.02 . 2 . . . A 4 LEU HD23 . 25201 1 26 . 1 1 5 5 PHE H H 1 7.670 0.02 . 1 . . . A 5 PHE H . 25201 1 27 . 1 1 5 5 PHE HA H 1 4.300 0.02 . 1 . . . A 5 PHE HA . 25201 1 28 . 1 1 5 5 PHE HB2 H 1 3.100 0.02 . 2 . . . A 5 PHE HB2 . 25201 1 29 . 1 1 5 5 PHE HB3 H 1 3.050 0.02 . 2 . . . A 5 PHE HB3 . 25201 1 30 . 1 1 5 5 PHE HD1 H 1 7.130 0.02 . 3 . . . A 5 PHE HD1 . 25201 1 31 . 1 1 5 5 PHE HD2 H 1 7.150 0.02 . 3 . . . A 5 PHE HD2 . 25201 1 32 . 1 1 5 5 PHE HE1 H 1 7.150 0.02 . 3 . . . A 5 PHE HE1 . 25201 1 33 . 1 1 5 5 PHE HE2 H 1 7.130 0.02 . 3 . . . A 5 PHE HE2 . 25201 1 34 . 1 1 6 6 GLN H H 1 7.930 0.02 . 1 . . . A 6 GLN H . 25201 1 35 . 1 1 6 6 GLN HA H 1 3.850 0.02 . 1 . . . A 6 GLN HA . 25201 1 36 . 1 1 6 6 GLN HB2 H 1 2.100 0.02 . 2 . . . A 6 GLN HB2 . 25201 1 37 . 1 1 6 6 GLN HB3 H 1 2.010 0.02 . 2 . . . A 6 GLN HB3 . 25201 1 38 . 1 1 6 6 GLN HG2 H 1 2.250 0.02 . 1 . . . A 6 GLN HG2 . 25201 1 39 . 1 1 6 6 GLN HG3 H 1 2.250 0.02 . 1 . . . A 6 GLN HG3 . 25201 1 40 . 1 1 6 6 GLN HE21 H 1 6.720 0.02 . 2 . . . A 6 GLN HE21 . 25201 1 41 . 1 1 6 6 GLN HE22 H 1 7.520 0.02 . 2 . . . A 6 GLN HE22 . 25201 1 42 . 1 1 7 7 LYS H H 1 7.830 0.02 . 1 . . . A 7 LYS H . 25201 1 43 . 1 1 7 7 LYS HA H 1 3.980 0.02 . 1 . . . A 7 LYS HA . 25201 1 44 . 1 1 7 7 LYS HB2 H 1 1.590 0.02 . 2 . . . A 7 LYS HB2 . 25201 1 45 . 1 1 7 7 LYS HB3 H 1 1.870 0.02 . 2 . . . A 7 LYS HB3 . 25201 1 46 . 1 1 7 7 LYS HG2 H 1 1.340 0.02 . 1 . . . A 7 LYS HG2 . 25201 1 47 . 1 1 7 7 LYS HG3 H 1 1.340 0.02 . 1 . . . A 7 LYS HG3 . 25201 1 48 . 1 1 7 7 LYS HE2 H 1 2.840 0.02 . 1 . . . A 7 LYS HE2 . 25201 1 49 . 1 1 7 7 LYS HE3 H 1 2.840 0.02 . 1 . . . A 7 LYS HE3 . 25201 1 50 . 1 1 8 8 GLU H H 1 8.250 0.02 . 1 . . . A 8 GLU H . 25201 1 51 . 1 1 8 8 GLU HA H 1 3.920 0.02 . 1 . . . A 8 GLU HA . 25201 1 52 . 1 1 8 8 GLU HB2 H 1 2.100 0.02 . 2 . . . A 8 GLU HB2 . 25201 1 53 . 1 1 8 8 GLU HB3 H 1 2.290 0.02 . 2 . . . A 8 GLU HB3 . 25201 1 54 . 1 1 8 8 GLU HG2 H 1 2.500 0.02 . 1 . . . A 8 GLU HG2 . 25201 1 55 . 1 1 8 8 GLU HG3 H 1 2.500 0.02 . 1 . . . A 8 GLU HG3 . 25201 1 56 . 1 1 9 9 LYS H H 1 7.890 0.02 . 1 . . . A 9 LYS H . 25201 1 57 . 1 1 9 9 LYS HA H 1 3.850 0.02 . 1 . . . A 9 LYS HA . 25201 1 58 . 1 1 9 9 LYS HB2 H 1 2.200 0.02 . 2 . . . A 9 LYS HB2 . 25201 1 59 . 1 1 9 9 LYS HB3 H 1 2.290 0.02 . 2 . . . A 9 LYS HB3 . 25201 1 60 . 1 1 9 9 LYS HG2 H 1 1.320 0.02 . 2 . . . A 9 LYS HG2 . 25201 1 61 . 1 1 9 9 LYS HG3 H 1 1.350 0.02 . 2 . . . A 9 LYS HG3 . 25201 1 62 . 1 1 9 9 LYS HE2 H 1 2.900 0.02 . 1 . . . A 9 LYS HE2 . 25201 1 63 . 1 1 9 9 LYS HE3 H 1 2.900 0.02 . 1 . . . A 9 LYS HE3 . 25201 1 64 . 1 1 10 10 MET H H 1 7.740 0.02 . 1 . . . A 10 MET H . 25201 1 65 . 1 1 10 10 MET HA H 1 4.140 0.02 . 1 . . . A 10 MET HA . 25201 1 66 . 1 1 10 10 MET HB2 H 1 2.140 0.02 . 1 . . . A 10 MET HB2 . 25201 1 67 . 1 1 10 10 MET HB3 H 1 2.140 0.02 . 1 . . . A 10 MET HB3 . 25201 1 68 . 1 1 10 10 MET HG2 H 1 2.640 0.02 . 2 . . . A 10 MET HG2 . 25201 1 69 . 1 1 10 10 MET HG3 H 1 2.450 0.02 . 2 . . . A 10 MET HG3 . 25201 1 70 . 1 1 11 11 VAL H H 1 7.950 0.02 . 1 . . . A 11 VAL H . 25201 1 71 . 1 1 11 11 VAL HA H 1 3.740 0.02 . 1 . . . A 11 VAL HA . 25201 1 72 . 1 1 11 11 VAL HB H 1 2.130 0.02 . 1 . . . A 11 VAL HB . 25201 1 73 . 1 1 11 11 VAL HG11 H 1 0.970 0.02 . 2 . . . A 11 VAL HG11 . 25201 1 74 . 1 1 11 11 VAL HG12 H 1 0.970 0.02 . 2 . . . A 11 VAL HG12 . 25201 1 75 . 1 1 11 11 VAL HG13 H 1 0.970 0.02 . 2 . . . A 11 VAL HG13 . 25201 1 76 . 1 1 11 11 VAL HG21 H 1 0.870 0.02 . 2 . . . A 11 VAL HG21 . 25201 1 77 . 1 1 11 11 VAL HG22 H 1 0.870 0.02 . 2 . . . A 11 VAL HG22 . 25201 1 78 . 1 1 11 11 VAL HG23 H 1 0.870 0.02 . 2 . . . A 11 VAL HG23 . 25201 1 79 . 1 1 12 12 LEU H H 1 8.070 0.02 . 1 . . . A 12 LEU H . 25201 1 80 . 1 1 12 12 LEU HA H 1 4.140 0.02 . 1 . . . A 12 LEU HA . 25201 1 81 . 1 1 12 12 LEU HB2 H 1 1.490 0.02 . 2 . . . A 12 LEU HB2 . 25201 1 82 . 1 1 12 12 LEU HB3 H 1 1.700 0.02 . 2 . . . A 12 LEU HB3 . 25201 1 83 . 1 1 12 12 LEU HD11 H 1 0.790 0.02 . 1 . . . A 12 LEU HD11 . 25201 1 84 . 1 1 12 12 LEU HD12 H 1 0.790 0.02 . 1 . . . A 12 LEU HD12 . 25201 1 85 . 1 1 12 12 LEU HD13 H 1 0.790 0.02 . 1 . . . A 12 LEU HD13 . 25201 1 86 . 1 1 12 12 LEU HD21 H 1 0.790 0.02 . 1 . . . A 12 LEU HD21 . 25201 1 87 . 1 1 12 12 LEU HD22 H 1 0.790 0.02 . 1 . . . A 12 LEU HD22 . 25201 1 88 . 1 1 12 12 LEU HD23 H 1 0.790 0.02 . 1 . . . A 12 LEU HD23 . 25201 1 89 . 1 1 13 13 ASN H H 1 7.970 0.02 . 1 . . . A 13 ASN H . 25201 1 90 . 1 1 13 13 ASN HA H 1 4.570 0.02 . 1 . . . A 13 ASN HA . 25201 1 91 . 1 1 13 13 ASN HB2 H 1 2.740 0.02 . 2 . . . A 13 ASN HB2 . 25201 1 92 . 1 1 13 13 ASN HB3 H 1 2.780 0.02 . 2 . . . A 13 ASN HB3 . 25201 1 93 . 1 1 13 13 ASN HD21 H 1 7.560 0.02 . 2 . . . A 13 ASN HD21 . 25201 1 94 . 1 1 13 13 ASN HD22 H 1 6.780 0.02 . 2 . . . A 13 ASN HD22 . 25201 1 95 . 1 1 14 14 GLU H H 1 8.070 0.02 . 1 . . . A 14 GLU H . 25201 1 96 . 1 1 14 14 GLU HA H 1 4.240 0.02 . 1 . . . A 14 GLU HA . 25201 1 97 . 1 1 14 14 GLU HB2 H 1 2.070 0.02 . 2 . . . A 14 GLU HB2 . 25201 1 98 . 1 1 14 14 GLU HB3 H 1 2.110 0.02 . 2 . . . A 14 GLU HB3 . 25201 1 99 . 1 1 14 14 GLU HG2 H 1 2.520 0.02 . 2 . . . A 14 GLU HG2 . 25201 1 100 . 1 1 14 14 GLU HG3 H 1 2.440 0.02 . 2 . . . A 14 GLU HG3 . 25201 1 101 . 1 1 15 15 GLY H H 1 8.250 0.02 . 1 . . . A 15 GLY H . 25201 1 102 . 1 1 15 15 GLY HA2 H 1 3.960 0.02 . 1 . . . A 15 GLY HA2 . 25201 1 103 . 1 1 15 15 GLY HA3 H 1 3.960 0.02 . 1 . . . A 15 GLY HA3 . 25201 1 104 . 1 1 16 16 THR H H 1 7.870 0.02 . 1 . . . A 16 THR H . 25201 1 105 . 1 1 16 16 THR HA H 1 4.380 0.02 . 1 . . . A 16 THR HA . 25201 1 106 . 1 1 16 16 THR HB H 1 4.210 0.02 . 1 . . . A 16 THR HB . 25201 1 107 . 1 1 16 16 THR HG21 H 1 1.150 0.02 . 1 . . . A 16 THR HG21 . 25201 1 108 . 1 1 16 16 THR HG22 H 1 1.150 0.02 . 1 . . . A 16 THR HG22 . 25201 1 109 . 1 1 16 16 THR HG23 H 1 1.150 0.02 . 1 . . . A 16 THR HG23 . 25201 1 110 . 1 1 17 17 SER H H 1 8.160 0.02 . 1 . . . A 17 SER H . 25201 1 111 . 1 1 17 17 SER HA H 1 4.430 0.02 . 1 . . . A 17 SER HA . 25201 1 112 . 1 1 17 17 SER HB2 H 1 3.900 0.02 . 2 . . . A 17 SER HB2 . 25201 1 113 . 1 1 17 17 SER HB3 H 1 3.920 0.02 . 2 . . . A 17 SER HB3 . 25201 1 114 . 1 1 18 18 GLY H H 1 8.290 0.02 . 1 . . . A 18 GLY H . 25201 1 115 . 1 1 18 18 GLY HA2 H 1 3.960 0.02 . 1 . . . A 18 GLY HA2 . 25201 1 116 . 1 1 18 18 GLY HA3 H 1 3.960 0.02 . 1 . . . A 18 GLY HA3 . 25201 1 117 . 1 1 19 19 THR H H 1 7.900 0.02 . 1 . . . A 19 THR H . 25201 1 118 . 1 1 19 19 THR HA H 1 4.300 0.02 . 1 . . . A 19 THR HA . 25201 1 119 . 1 1 19 19 THR HB H 1 4.220 0.02 . 1 . . . A 19 THR HB . 25201 1 120 . 1 1 19 19 THR HG21 H 1 1.150 0.02 . 1 . . . A 19 THR HG21 . 25201 1 121 . 1 1 19 19 THR HG22 H 1 1.150 0.02 . 1 . . . A 19 THR HG22 . 25201 1 122 . 1 1 19 19 THR HG23 H 1 1.150 0.02 . 1 . . . A 19 THR HG23 . 25201 1 123 . 1 1 20 20 ALA H H 1 8.090 0.02 . 1 . . . A 20 ALA H . 25201 1 124 . 1 1 20 20 ALA HA H 1 4.270 0.02 . 1 . . . A 20 ALA HA . 25201 1 125 . 1 1 20 20 ALA HB1 H 1 1.360 0.02 . 1 . . . A 20 ALA HB1 . 25201 1 126 . 1 1 20 20 ALA HB2 H 1 1.360 0.02 . 1 . . . A 20 ALA HB2 . 25201 1 127 . 1 1 20 20 ALA HB3 H 1 1.360 0.02 . 1 . . . A 20 ALA HB3 . 25201 1 stop_ save_