################################### # 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 25189 _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' . . . 25189 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 4.508 0.02 . . . . . A 1 TYR HA . 25189 1 2 . 1 1 1 1 TYR HB2 H 1 3.080 0.02 . . . . . A 1 TYR HB2 . 25189 1 3 . 1 1 1 1 TYR HB3 H 1 2.900 0.02 . . . . . A 1 TYR HB3 . 25189 1 4 . 1 1 1 1 TYR HD1 H 1 7.020 0.02 . . . . . A 1 TYR HD1 . 25189 1 5 . 1 1 1 1 TYR HD2 H 1 7.020 0.02 . . . . . A 1 TYR HD2 . 25189 1 6 . 1 1 1 1 TYR HE1 H 1 6.750 0.02 . . . . . A 1 TYR HE1 . 25189 1 7 . 1 1 1 1 TYR HE2 H 1 6.750 0.02 . . . . . A 1 TYR HE2 . 25189 1 8 . 1 1 1 1 TYR H H 1 8.510 0.02 . . . . . A 1 TYR H1 . 25189 1 9 . 1 1 2 2 THR H H 1 7.920 0.02 . . . . . A 2 THR H . 25189 1 10 . 1 1 2 2 THR HA H 1 4.220 0.02 . . . . . A 2 THR HA . 25189 1 11 . 1 1 2 2 THR HB H 1 4.160 0.02 . . . . . A 2 THR HB . 25189 1 12 . 1 1 2 2 THR HG21 H 1 1.090 0.02 . . . . . A 2 THR HG21 . 25189 1 13 . 1 1 2 2 THR HG22 H 1 1.090 0.02 . . . . . A 2 THR HG22 . 25189 1 14 . 1 1 2 2 THR HG23 H 1 1.090 0.02 . . . . . A 2 THR HG23 . 25189 1 15 . 1 1 3 3 ASN H H 1 8.110 0.02 . . . . . A 3 ASN H . 25189 1 16 . 1 1 3 3 ASN HA H 1 4.560 0.02 . . . . . A 3 ASN HA . 25189 1 17 . 1 1 3 3 ASN HB2 H 1 2.560 0.02 . . . . . A 3 ASN HB2 . 25189 1 18 . 1 1 3 3 ASN HB3 H 1 2.560 0.02 . . . . . A 3 ASN HB3 . 25189 1 19 . 1 1 3 3 ASN HD21 H 1 7.340 0.02 . . . . . A 3 ASN HD21 . 25189 1 20 . 1 1 3 3 ASN HD22 H 1 6.710 0.02 . . . . . A 3 ASN HD22 . 25189 1 21 . 1 1 4 4 GLN H H 1 7.980 0.02 . . . . . A 4 GLN H . 25189 1 22 . 1 1 4 4 GLN HA H 1 4.210 0.02 . . . . . A 4 GLN HA . 25189 1 23 . 1 1 4 4 GLN HB2 H 1 1.900 0.02 . . . . . A 4 GLN HB2 . 25189 1 24 . 1 1 4 4 GLN HB3 H 1 2.050 0.02 . . . . . A 4 GLN HB3 . 25189 1 25 . 1 1 4 4 GLN HG2 H 1 2.280 0.02 . . . . . A 4 GLN HG2 . 25189 1 26 . 1 1 4 4 GLN HG3 H 1 2.280 0.02 . . . . . A 4 GLN HG3 . 25189 1 27 . 1 1 5 5 ASN H H 1 8.210 0.02 . . . . . A 5 ASN H . 25189 1 28 . 1 1 5 5 ASN HA H 1 4.590 0.02 . . . . . A 5 ASN HA . 25189 1 29 . 1 1 5 5 ASN HB2 H 1 2.420 0.02 . . . . . A 5 ASN HB2 . 25189 1 30 . 1 1 5 5 ASN HB3 H 1 2.580 0.02 . . . . . A 5 ASN HB3 . 25189 1 31 . 1 1 5 5 ASN HD21 H 1 7.420 0.02 . . . . . A 5 ASN HD21 . 25189 1 32 . 1 1 5 5 ASN HD22 H 1 6.750 0.02 . . . . . A 5 ASN HD22 . 25189 1 33 . 1 1 6 6 ILE H H 1 7.620 0.02 . . . . . A 6 ILE H . 25189 1 34 . 1 1 6 6 ILE HA H 1 4.180 0.02 . . . . . A 6 ILE HA . 25189 1 35 . 1 1 6 6 ILE HB H 1 1.800 0.02 . . . . . A 6 ILE HB . 25189 1 36 . 1 1 6 6 ILE HG12 H 1 1.100 0.02 . . . . . A 6 ILE HG12 . 25189 1 37 . 1 1 6 6 ILE HG13 H 1 1.600 0.02 . . . . . A 6 ILE HG13 . 25189 1 38 . 1 1 6 6 ILE HG21 H 1 0.800 0.02 . . . . . A 6 ILE HG21 . 25189 1 39 . 1 1 6 6 ILE HG22 H 1 0.800 0.02 . . . . . A 6 ILE HG22 . 25189 1 40 . 1 1 6 6 ILE HG23 H 1 0.800 0.02 . . . . . A 6 ILE HG23 . 25189 1 41 . 1 1 7 7 ASN H H 1 8.250 0.02 . . . . . A 7 ASN H . 25189 1 42 . 1 1 7 7 ASN HA H 1 4.620 0.02 . . . . . A 7 ASN HA . 25189 1 43 . 1 1 7 7 ASN HB2 H 1 2.570 0.02 . . . . . A 7 ASN HB2 . 25189 1 44 . 1 1 7 7 ASN HB3 H 1 2.570 0.02 . . . . . A 7 ASN HB3 . 25189 1 45 . 1 1 7 7 ASN HD21 H 1 6.980 0.02 . . . . . A 7 ASN HD21 . 25189 1 46 . 1 1 7 7 ASN HD22 H 1 6.730 0.02 . . . . . A 7 ASN HD22 . 25189 1 47 . 1 1 8 8 ILE H H 1 7.990 0.02 . . . . . A 8 ILE H . 25189 1 48 . 1 1 8 8 ILE HA H 1 4.050 0.02 . . . . . A 8 ILE HA . 25189 1 49 . 1 1 8 8 ILE HB H 1 1.850 0.02 . . . . . A 8 ILE HB . 25189 1 50 . 1 1 8 8 ILE HG12 H 1 1.510 0.02 . . . . . A 8 ILE HG12 . 25189 1 51 . 1 1 8 8 ILE HG13 H 1 1.200 0.02 . . . . . A 8 ILE HG13 . 25189 1 52 . 1 1 8 8 ILE HG21 H 1 0.850 0.02 . . . . . A 8 ILE HG21 . 25189 1 53 . 1 1 8 8 ILE HG22 H 1 0.850 0.02 . . . . . A 8 ILE HG22 . 25189 1 54 . 1 1 8 8 ILE HG23 H 1 0.850 0.02 . . . . . A 8 ILE HG23 . 25189 1 55 . 1 1 9 9 SER H H 1 7.990 0.02 . . . . . A 9 SER H . 25189 1 56 . 1 1 9 9 SER HA H 1 4.180 0.02 . . . . . A 9 SER HA . 25189 1 57 . 1 1 9 9 SER HB2 H 1 3.620 0.02 . . . . . A 9 SER HB2 . 25189 1 58 . 1 1 9 9 SER HB3 H 1 3.700 0.02 . . . . . A 9 SER HB3 . 25189 1 59 . 1 1 10 10 GLN H H 1 7.980 0.02 . . . . . A 10 GLN H . 25189 1 60 . 1 1 10 10 GLN HA H 1 4.190 0.02 . . . . . A 10 GLN HA . 25189 1 61 . 1 1 10 10 GLN HB2 H 1 2.020 0.02 . . . . . A 10 GLN HB2 . 25189 1 62 . 1 1 10 10 GLN HB3 H 1 2.120 0.02 . . . . . A 10 GLN HB3 . 25189 1 63 . 1 1 10 10 GLN HG2 H 1 2.300 0.02 . . . . . A 10 GLN HG2 . 25189 1 64 . 1 1 10 10 GLN HG3 H 1 2.300 0.02 . . . . . A 10 GLN HG3 . 25189 1 65 . 1 1 11 11 GLU H H 1 7.850 0.02 . . . . . A 11 GLU H . 25189 1 66 . 1 1 11 11 GLU HA H 1 4.180 0.02 . . . . . A 11 GLU HA . 25189 1 67 . 1 1 11 11 GLU HB2 H 1 2.110 0.02 . . . . . A 11 GLU HB2 . 25189 1 68 . 1 1 11 11 GLU HB3 H 1 2.110 0.02 . . . . . A 11 GLU HB3 . 25189 1 69 . 1 1 11 11 GLU HG2 H 1 2.360 0.02 . . . . . A 11 GLU HG2 . 25189 1 70 . 1 1 11 11 GLU HG3 H 1 2.450 0.02 . . . . . A 11 GLU HG3 . 25189 1 71 . 1 1 12 12 ARG H H 1 7.890 0.02 . . . . . A 12 ARG H . 25189 1 72 . 1 1 12 12 ARG HA H 1 4.160 0.02 . . . . . A 12 ARG HA . 25189 1 73 . 1 1 12 12 ARG HB2 H 1 1.790 0.02 . . . . . A 12 ARG HB2 . 25189 1 74 . 1 1 12 12 ARG HB3 H 1 1.880 0.02 . . . . . A 12 ARG HB3 . 25189 1 75 . 1 1 12 12 ARG HG2 H 1 1.610 0.02 . . . . . A 12 ARG HG2 . 25189 1 76 . 1 1 12 12 ARG HG3 H 1 1.610 0.02 . . . . . A 12 ARG HG3 . 25189 1 77 . 1 1 13 13 ASP H H 1 8.210 0.02 . . . . . A 13 ASP H . 25189 1 78 . 1 1 13 13 ASP HA H 1 4.600 0.02 . . . . . A 13 ASP HA . 25189 1 79 . 1 1 13 13 ASP HB2 H 1 2.920 0.02 . . . . . A 13 ASP HB2 . 25189 1 80 . 1 1 13 13 ASP HB3 H 1 2.900 0.02 . . . . . A 13 ASP HB3 . 25189 1 81 . 1 1 14 14 LEU H H 1 7.940 0.02 . . . . . A 14 LEU H . 25189 1 82 . 1 1 14 14 LEU HA H 1 4.120 0.02 . . . . . A 14 LEU HA . 25189 1 83 . 1 1 14 14 LEU HB2 H 1 1.850 0.02 . . . . . A 14 LEU HB2 . 25189 1 84 . 1 1 14 14 LEU HB3 H 1 1.850 0.02 . . . . . A 14 LEU HB3 . 25189 1 85 . 1 1 14 14 LEU HD11 H 1 0.750 0.02 . . . . . A 14 LEU HD11 . 25189 1 86 . 1 1 14 14 LEU HD12 H 1 0.750 0.02 . . . . . A 14 LEU HD12 . 25189 1 87 . 1 1 14 14 LEU HD13 H 1 0.750 0.02 . . . . . A 14 LEU HD13 . 25189 1 88 . 1 1 14 14 LEU HD21 H 1 0.680 0.02 . . . . . A 14 LEU HD21 . 25189 1 89 . 1 1 14 14 LEU HD22 H 1 0.680 0.02 . . . . . A 14 LEU HD22 . 25189 1 90 . 1 1 14 14 LEU HD23 H 1 0.680 0.02 . . . . . A 14 LEU HD23 . 25189 1 91 . 1 1 15 15 GLN H H 1 8.000 0.02 . . . . . A 15 GLN H . 25189 1 92 . 1 1 15 15 GLN HA H 1 4.180 0.02 . . . . . A 15 GLN HA . 25189 1 93 . 1 1 15 15 GLN HB2 H 1 2.120 0.02 . . . . . A 15 GLN HB2 . 25189 1 94 . 1 1 15 15 GLN HB3 H 1 2.120 0.02 . . . . . A 15 GLN HB3 . 25189 1 95 . 1 1 15 15 GLN HG2 H 1 2.400 0.02 . . . . . A 15 GLN HG2 . 25189 1 96 . 1 1 15 15 GLN HG3 H 1 2.340 0.02 . . . . . A 15 GLN HG3 . 25189 1 97 . 1 1 16 16 LYS H H 1 7.760 0.02 . . . . . A 16 LYS H . 25189 1 98 . 1 1 16 16 LYS HA H 1 4.120 0.02 . . . . . A 16 LYS HA . 25189 1 99 . 1 1 16 16 LYS HB2 H 1 1.780 0.02 . . . . . A 16 LYS HB2 . 25189 1 100 . 1 1 16 16 LYS HB3 H 1 1.840 0.02 . . . . . A 16 LYS HB3 . 25189 1 101 . 1 1 16 16 LYS HG2 H 1 1.420 0.02 . . . . . A 16 LYS HG2 . 25189 1 102 . 1 1 16 16 LYS HG3 H 1 1.380 0.02 . . . . . A 16 LYS HG3 . 25189 1 103 . 1 1 16 16 LYS HD2 H 1 1.600 0.02 . . . . . A 16 LYS HD2 . 25189 1 104 . 1 1 16 16 LYS HD3 H 1 1.600 0.02 . . . . . A 16 LYS HD3 . 25189 1 105 . 1 1 17 17 HIS H H 1 8.110 0.02 . . . . . A 17 HIS H . 25189 1 106 . 1 1 17 17 HIS HA H 1 4.580 0.02 . . . . . A 17 HIS HA . 25189 1 107 . 1 1 17 17 HIS HB2 H 1 2.960 0.02 . . . . . A 17 HIS HB2 . 25189 1 108 . 1 1 17 17 HIS HB3 H 1 3.150 0.02 . . . . . A 17 HIS HB3 . 25189 1 109 . 1 1 17 17 HIS HD2 H 1 7.300 0.02 . . . . . A 17 HIS HD2 . 25189 1 110 . 1 1 18 18 GLY H H 1 8.210 0.02 . . . . . A 18 GLY H . 25189 1 111 . 1 1 18 18 GLY HA2 H 1 3.700 0.02 . . . . . A 18 GLY HA2 . 25189 1 112 . 1 1 18 18 GLY HA3 H 1 3.700 0.02 . . . . . A 18 GLY HA3 . 25189 1 113 . 1 1 19 19 PHE H H 1 8.280 0.02 . . . . . A 19 PHE H . 25189 1 114 . 1 1 19 19 PHE HA H 1 4.410 0.02 . . . . . A 19 PHE HA . 25189 1 115 . 1 1 19 19 PHE HB2 H 1 3.000 0.02 . . . . . A 19 PHE HB2 . 25189 1 116 . 1 1 19 19 PHE HB3 H 1 2.800 0.02 . . . . . A 19 PHE HB3 . 25189 1 117 . 1 1 19 19 PHE HD1 H 1 7.150 0.02 . . . . . A 19 PHE HD1 . 25189 1 118 . 1 1 19 19 PHE HD2 H 1 7.150 0.02 . . . . . A 19 PHE HD2 . 25189 1 119 . 1 1 20 20 HIS H H 1 8.400 0.02 . . . . . A 20 HIS H . 25189 1 120 . 1 1 20 20 HIS HA H 1 4.540 0.02 . . . . . A 20 HIS HA . 25189 1 121 . 1 1 20 20 HIS HB2 H 1 2.960 0.02 . . . . . A 20 HIS HB2 . 25189 1 122 . 1 1 20 20 HIS HB3 H 1 3.120 0.02 . . . . . A 20 HIS HB3 . 25189 1 123 . 1 1 20 20 HIS HD2 H 1 7.300 0.02 . . . . . A 20 HIS HD2 . 25189 1 stop_ save_