################################### # 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 25456 _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 0.1 _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 1H-1H TOCSY' . . . 25456 1 2 '2D 1H-1H NOESY' . . . 25456 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CYANA . . 25456 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 ASN HA H 1 4.200 0.01 . 1 . . . A 1 ASN HA . 25456 1 2 . 1 1 1 1 ASN HB2 H 1 2.900 0.01 . . . . . A 1 ASN HB2 . 25456 1 3 . 1 1 1 1 ASN HB3 H 1 2.780 0.01 . . . . . A 1 ASN HB3 . 25456 1 4 . 1 1 1 1 ASN HD21 H 1 6.980 0.01 . . . . . A 1 ASN HD21 . 25456 1 5 . 1 1 1 1 ASN HD22 H 1 7.400 0.01 . . . . . A 1 ASN HD22 . 25456 1 6 . 1 1 1 1 ASN H H 1 7.730 0.01 . 1 . . . A 1 ASN H1 . 25456 1 7 . 1 1 2 2 SER H H 1 7.920 0.01 . 1 . . . A 2 SER H . 25456 1 8 . 1 1 2 2 SER HA H 1 4.190 0.01 . 1 . . . A 2 SER HA . 25456 1 9 . 1 1 2 2 SER HB2 H 1 3.740 0.01 . . . . . A 2 SER HB2 . 25456 1 10 . 1 1 2 2 SER HB3 H 1 3.660 0.01 . . . . . A 2 SER HB3 . 25456 1 11 . 1 1 3 3 GLY H H 1 8.190 0.01 . 1 . . . A 3 GLY H . 25456 1 12 . 1 1 3 3 GLY HA2 H 1 3.910 0.01 . . . . . A 3 GLY HA2 . 25456 1 13 . 1 1 3 3 GLY HA3 H 1 3.790 0.01 . . . . . A 3 GLY HA3 . 25456 1 14 . 1 1 4 4 LEU H H 1 7.880 0.01 . 1 . . . A 4 LEU H . 25456 1 15 . 1 1 4 4 LEU HA H 1 4.210 0.01 . 1 . . . A 4 LEU HA . 25456 1 16 . 1 1 4 4 LEU HB2 H 1 1.695 0.01 . . . . . A 4 LEU HB2 . 25456 1 17 . 1 1 4 4 LEU HB3 H 1 1.440 0.01 . . . . . A 4 LEU HB3 . 25456 1 18 . 1 1 4 4 LEU HG H 1 1.300 0.01 . 1 . . . A 4 LEU HG . 25456 1 19 . 1 1 4 4 LEU HD11 H 1 0.750 0.01 . . . . . A 4 LEU HD11 . 25456 1 20 . 1 1 4 4 LEU HD12 H 1 0.750 0.01 . . . . . A 4 LEU HD12 . 25456 1 21 . 1 1 4 4 LEU HD13 H 1 0.750 0.01 . . . . . A 4 LEU HD13 . 25456 1 22 . 1 1 5 5 SER H H 1 8.300 0.01 . 1 . . . A 5 SER H . 25456 1 23 . 1 1 5 5 SER HA H 1 4.350 0.01 . 1 . . . A 5 SER HA . 25456 1 24 . 1 1 5 5 SER HB2 H 1 3.760 0.01 . . . . . A 5 SER HB2 . 25456 1 25 . 1 1 5 5 SER HB3 H 1 3.760 0.01 . . . . . A 5 SER HB3 . 25456 1 26 . 1 1 6 6 PHE H H 1 8.360 0.01 . 1 . . . A 6 PHE H . 25456 1 27 . 1 1 6 6 PHE HA H 1 3.850 0.01 . 1 . . . A 6 PHE HA . 25456 1 28 . 1 1 6 6 PHE HB2 H 1 3.060 0.01 . . . . . A 6 PHE HB2 . 25456 1 29 . 1 1 6 6 PHE HB3 H 1 1.990 0.01 . . . . . A 6 PHE HB3 . 25456 1 30 . 1 1 6 6 PHE HD1 H 1 7.450 0.01 . . . . . A 6 PHE HD1 . 25456 1 31 . 1 1 6 6 PHE HD2 H 1 7.870 0.01 . . . . . A 6 PHE HD2 . 25456 1 32 . 1 1 7 7 GLU H H 1 8.240 0.01 . 1 . . . A 7 GLU H . 25456 1 33 . 1 1 7 7 GLU HA H 1 4.570 0.01 . 1 . . . A 7 GLU HA . 25456 1 34 . 1 1 7 7 GLU HB2 H 1 2.250 0.01 . . . . . A 7 GLU HB2 . 25456 1 35 . 1 1 7 7 GLU HB3 H 1 2.250 0.01 . . . . . A 7 GLU HB3 . 25456 1 36 . 1 1 7 7 GLU HG2 H 1 2.610 0.01 . . . . . A 7 GLU HG2 . 25456 1 37 . 1 1 7 7 GLU HG3 H 1 2.610 0.01 . . . . . A 7 GLU HG3 . 25456 1 38 . 1 1 8 8 MK8 HB1 H 1 1.590 0.01 . . . . . A 8 MK8 HB1 . 25456 1 39 . 1 1 8 8 MK8 HB1A H 1 1.150 0.01 . . . . . A 8 MK8 HB1A . 25456 1 40 . 1 1 8 8 MK8 HB1B H 1 2.320 0.01 . . . . . A 8 MK8 HB1B . 25456 1 41 . 1 1 8 8 MK8 HB2 H 1 1.652 0.01 . . . . . A 8 MK8 HB2 . 25456 1 42 . 1 1 8 8 MK8 HB3 H 1 1.840 0.01 . 1 . . . A 8 MK8 HB3 . 25456 1 43 . 1 1 8 8 MK8 HD3 H 1 1.874 0.01 . . . . . A 8 MK8 HD3 . 25456 1 44 . 1 1 8 8 MK8 HE H 1 5.696 0.01 . . . . . A 8 MK8 HE . 25456 1 45 . 1 1 8 8 MK8 HG3 H 1 1.080 0.01 . . . . . A 8 MK8 HG3 . 25456 1 46 . 1 1 8 8 MK8 HNA H 1 7.550 0.01 . 1 . . . A 8 MK8 HNA . 25456 1 47 . 1 1 9 9 LEU H H 1 7.910 0.01 . 1 . . . A 9 LEU H . 25456 1 48 . 1 1 9 9 LEU HA H 1 4.070 0.01 . 1 . . . A 9 LEU HA . 25456 1 49 . 1 1 9 9 LEU HB2 H 1 1.760 0.01 . . . . . A 9 LEU HB2 . 25456 1 50 . 1 1 9 9 LEU HB3 H 1 1.470 0.01 . . . . . A 9 LEU HB3 . 25456 1 51 . 1 1 9 9 LEU HG H 1 1.350 0.01 . 1 . . . A 9 LEU HG . 25456 1 52 . 1 1 9 9 LEU HD11 H 1 0.698 0.01 . . . . . A 9 LEU HD11 . 25456 1 53 . 1 1 9 9 LEU HD12 H 1 0.698 0.01 . . . . . A 9 LEU HD12 . 25456 1 54 . 1 1 9 9 LEU HD13 H 1 0.698 0.01 . . . . . A 9 LEU HD13 . 25456 1 55 . 1 1 10 10 TYR H H 1 7.090 0.01 . 1 . . . A 10 TYR H . 25456 1 56 . 1 1 10 10 TYR HA H 1 4.080 0.01 . 1 . . . A 10 TYR HA . 25456 1 57 . 1 1 10 10 TYR HB2 H 1 2.940 0.01 . . . . . A 10 TYR HB2 . 25456 1 58 . 1 1 10 10 TYR HB3 H 1 2.680 0.01 . . . . . A 10 TYR HB3 . 25456 1 59 . 1 1 10 10 TYR HD1 H 1 6.600 0.01 . . . . . A 10 TYR HD1 . 25456 1 60 . 1 1 10 10 TYR HD2 H 1 6.920 0.01 . . . . . A 10 TYR HD2 . 25456 1 61 . 1 1 11 11 ARG H H 1 8.090 0.01 . 1 . . . A 11 ARG H . 25456 1 62 . 1 1 11 11 ARG HA H 1 4.120 0.01 . 1 . . . A 11 ARG HA . 25456 1 63 . 1 1 11 11 ARG HB2 H 1 1.690 0.01 . . . . . A 11 ARG HB2 . 25456 1 64 . 1 1 11 11 ARG HB3 H 1 1.580 0.01 . . . . . A 11 ARG HB3 . 25456 1 65 . 1 1 11 11 ARG HG2 H 1 1.280 0.01 . . . . . A 11 ARG HG2 . 25456 1 66 . 1 1 11 11 ARG HG3 H 1 1.200 0.01 . . . . . A 11 ARG HG3 . 25456 1 67 . 1 1 11 11 ARG HD2 H 1 2.840 0.01 . . . . . A 11 ARG HD2 . 25456 1 68 . 1 1 11 11 ARG HD3 H 1 2.840 0.01 . . . . . A 11 ARG HD3 . 25456 1 69 . 1 1 11 11 ARG HE H 1 7.420 0.01 . 1 . . . A 11 ARG HE . 25456 1 70 . 1 1 12 12 MK8 HB1 H 1 1.350 0.01 . . . . . A 12 MK8 HB1 . 25456 1 71 . 1 1 12 12 MK8 HB1A H 1 1.129 0.01 . . . . . A 12 MK8 HB1A . 25456 1 72 . 1 1 12 12 MK8 HB1B H 1 2.230 0.01 . . . . . A 12 MK8 HB1B . 25456 1 73 . 1 1 12 12 MK8 HB2 H 1 1.390 0.01 . . . . . A 12 MK8 HB2 . 25456 1 74 . 1 1 12 12 MK8 HB3 H 1 1.660 0.01 . 1 . . . A 12 MK8 HB3 . 25456 1 75 . 1 1 12 12 MK8 HD3 H 1 1.920 0.01 . . . . . A 12 MK8 HD3 . 25456 1 76 . 1 1 12 12 MK8 HE H 1 5.448 0.01 . . . . . A 12 MK8 HE . 25456 1 77 . 1 1 12 12 MK8 HG3 H 1 1.090 0.01 . . . . . A 12 MK8 HG3 . 25456 1 78 . 1 1 12 12 MK8 HNA H 1 7.760 0.01 . 1 . . . A 12 MK8 HNA . 25456 1 79 . 1 1 13 13 ALA H H 1 7.730 0.01 . 1 . . . A 13 ALA H . 25456 1 80 . 1 1 13 13 ALA HA H 1 3.850 0.01 . 1 . . . A 13 ALA HA . 25456 1 81 . 1 1 13 13 ALA HB1 H 1 1.090 0.01 . 1 . . . A 13 ALA HB1 . 25456 1 82 . 1 1 13 13 ALA HB2 H 1 1.090 0.01 . 1 . . . A 13 ALA HB2 . 25456 1 83 . 1 1 13 13 ALA HB3 H 1 1.090 0.01 . 1 . . . A 13 ALA HB3 . 25456 1 84 . 1 1 14 14 TYR H H 1 8.120 0.01 . 1 . . . A 14 TYR H . 25456 1 85 . 1 1 14 14 TYR HA H 1 4.270 0.01 . 1 . . . A 14 TYR HA . 25456 1 86 . 1 1 14 14 TYR HB2 H 1 2.940 0.01 . . . . . A 14 TYR HB2 . 25456 1 87 . 1 1 14 14 TYR HB3 H 1 2.790 0.01 . . . . . A 14 TYR HB3 . 25456 1 88 . 1 1 14 14 TYR HD1 H 1 6.630 0.01 . . . . . A 14 TYR HD1 . 25456 1 89 . 1 1 14 14 TYR HD2 H 1 6.920 0.01 . . . . . A 14 TYR HD2 . 25456 1 90 . 1 1 15 15 THR H H 1 7.820 0.01 . 1 . . . A 15 THR H . 25456 1 91 . 1 1 15 15 THR HA H 1 4.210 0.01 . 1 . . . A 15 THR HA . 25456 1 92 . 1 1 15 15 THR HB H 1 3.890 0.01 . 1 . . . A 15 THR HB . 25456 1 93 . 1 1 15 15 THR HG21 H 1 1.180 0.01 . 1 . . . A 15 THR HG21 . 25456 1 94 . 1 1 15 15 THR HG22 H 1 1.180 0.01 . 1 . . . A 15 THR HG22 . 25456 1 95 . 1 1 15 15 THR HG23 H 1 1.180 0.01 . 1 . . . A 15 THR HG23 . 25456 1 96 . 1 1 16 16 MET H H 1 7.980 0.01 . 1 . . . A 16 MET H . 25456 1 97 . 1 1 16 16 MET HA H 1 3.860 0.01 . 1 . . . A 16 MET HA . 25456 1 98 . 1 1 16 16 MET HB2 H 1 2.020 0.01 . . . . . A 16 MET HB2 . 25456 1 99 . 1 1 16 16 MET HB3 H 1 1.840 0.01 . . . . . A 16 MET HB3 . 25456 1 100 . 1 1 16 16 MET HG2 H 1 2.290 0.01 . . . . . A 16 MET HG2 . 25456 1 101 . 1 1 16 16 MET HG3 H 1 2.290 0.01 . . . . . A 16 MET HG3 . 25456 1 102 . 1 1 17 17 VAL H H 1 7.750 0.01 . 1 . . . A 17 VAL H . 25456 1 103 . 1 1 17 17 VAL HA H 1 3.860 0.01 . 1 . . . A 17 VAL HA . 25456 1 104 . 1 1 17 17 VAL HB H 1 1.930 0.01 . 1 . . . A 17 VAL HB . 25456 1 105 . 1 1 17 17 VAL HG11 H 1 0.770 0.01 . . . . . A 17 VAL HG11 . 25456 1 106 . 1 1 17 17 VAL HG12 H 1 0.770 0.01 . . . . . A 17 VAL HG12 . 25456 1 107 . 1 1 17 17 VAL HG13 H 1 0.770 0.01 . . . . . A 17 VAL HG13 . 25456 1 108 . 1 1 17 17 VAL HG21 H 1 0.700 0.01 . . . . . A 17 VAL HG21 . 25456 1 109 . 1 1 17 17 VAL HG22 H 1 0.700 0.01 . . . . . A 17 VAL HG22 . 25456 1 110 . 1 1 17 17 VAL HG23 H 1 0.700 0.01 . . . . . A 17 VAL HG23 . 25456 1 111 . 1 1 18 18 LEU H H 1 7.740 0.01 . 1 . . . A 18 LEU H . 25456 1 112 . 1 1 18 18 LEU HA H 1 4.020 0.01 . 1 . . . A 18 LEU HA . 25456 1 113 . 1 1 18 18 LEU HB2 H 1 1.680 0.01 . . . . . A 18 LEU HB2 . 25456 1 114 . 1 1 18 18 LEU HB3 H 1 1.390 0.01 . . . . . A 18 LEU HB3 . 25456 1 115 . 1 1 18 18 LEU HG H 1 1.110 0.01 . 1 . . . A 18 LEU HG . 25456 1 116 . 1 1 18 18 LEU HD11 H 1 0.680 0.01 . . . . . A 18 LEU HD11 . 25456 1 117 . 1 1 18 18 LEU HD12 H 1 0.680 0.01 . . . . . A 18 LEU HD12 . 25456 1 118 . 1 1 18 18 LEU HD13 H 1 0.680 0.01 . . . . . A 18 LEU HD13 . 25456 1 119 . 1 1 19 19 HIS H H 1 8.110 0.01 . 1 . . . A 19 HIS H . 25456 1 120 . 1 1 19 19 HIS HA H 1 4.520 0.01 . 1 . . . A 19 HIS HA . 25456 1 121 . 1 1 19 19 HIS HB2 H 1 3.130 0.01 . . . . . A 19 HIS HB2 . 25456 1 122 . 1 1 19 19 HIS HB3 H 1 3.040 0.01 . . . . . A 19 HIS HB3 . 25456 1 123 . 1 1 19 19 HIS HD2 H 1 7.140 0.01 . 1 . . . A 19 HIS HD2 . 25456 1 124 . 1 1 19 19 HIS HE1 H 1 8.450 0.01 . 1 . . . A 19 HIS HE1 . 25456 1 125 . 1 1 20 20 LYS H H 1 7.076 0.01 . 1 . . . A 20 LYS H . 25456 1 126 . 1 1 20 20 LYS HA H 1 3.863 0.01 . 1 . . . A 20 LYS HA . 25456 1 127 . 1 1 20 20 LYS HB2 H 1 1.800 0.01 . . . . . A 20 LYS HB2 . 25456 1 128 . 1 1 20 20 LYS HB3 H 1 1.750 0.01 . . . . . A 20 LYS HB3 . 25456 1 129 . 1 1 20 20 LYS HG2 H 1 1.470 0.01 . . . . . A 20 LYS HG2 . 25456 1 130 . 1 1 20 20 LYS HG3 H 1 1.470 0.01 . . . . . A 20 LYS HG3 . 25456 1 131 . 1 1 20 20 LYS HD2 H 1 1.580 0.01 . . . . . A 20 LYS HD2 . 25456 1 132 . 1 1 20 20 LYS HD3 H 1 1.580 0.01 . . . . . A 20 LYS HD3 . 25456 1 133 . 1 1 20 20 LYS HE2 H 1 3.040 0.01 . . . . . A 20 LYS HE2 . 25456 1 134 . 1 1 20 20 LYS HE3 H 1 3.040 0.01 . . . . . A 20 LYS HE3 . 25456 1 stop_ save_