################################### # 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 25191 _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' . . . 25191 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 $InsightII . . 25191 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 VAL H H 1 8.000 0.02 . 1 . . . . 1 VAL H . 25191 1 2 . 1 1 1 1 VAL HA H 1 3.850 0.02 . 1 . . . . 1 VAL HA . 25191 1 3 . 1 1 1 1 VAL HB H 1 1.960 0.02 . 1 . . . . 1 VAL HB . 25191 1 4 . 1 1 1 1 VAL HG11 H 1 0.910 0.02 . 2 . . . . 1 VAL HG1 . 25191 1 5 . 1 1 1 1 VAL HG12 H 1 0.910 0.02 . 2 . . . . 1 VAL HG1 . 25191 1 6 . 1 1 1 1 VAL HG13 H 1 0.910 0.02 . 2 . . . . 1 VAL HG1 . 25191 1 7 . 1 1 1 1 VAL HG21 H 1 0.870 0.02 . 2 . . . . 1 VAL HG2 . 25191 1 8 . 1 1 1 1 VAL HG22 H 1 0.870 0.02 . 2 . . . . 1 VAL HG2 . 25191 1 9 . 1 1 1 1 VAL HG23 H 1 0.870 0.02 . 2 . . . . 1 VAL HG2 . 25191 1 10 . 1 1 2 2 ILE H H 1 7.850 0.02 . 1 . . . . 2 ILE H . 25191 1 11 . 1 1 2 2 ILE HA H 1 4.000 0.02 . 1 . . . . 2 ILE HA . 25191 1 12 . 1 1 2 2 ILE HB H 1 1.800 0.02 . 1 . . . . 2 ILE HB . 25191 1 13 . 1 1 2 2 ILE HG12 H 1 0.800 0.02 . 1 . . . . 2 ILE HG1 . 25191 1 14 . 1 1 2 2 ILE HG13 H 1 0.800 0.02 . 1 . . . . 2 ILE HG1 . 25191 1 15 . 1 1 2 2 ILE HG21 H 1 0.800 0.02 . 1 . . . . 2 ILE HG2 . 25191 1 16 . 1 1 2 2 ILE HG22 H 1 0.800 0.02 . 1 . . . . 2 ILE HG2 . 25191 1 17 . 1 1 2 2 ILE HG23 H 1 0.800 0.02 . 1 . . . . 2 ILE HG2 . 25191 1 18 . 1 1 3 3 LYS H H 1 7.950 0.02 . 1 . . . . 3 LYS H . 25191 1 19 . 1 1 3 3 LYS HA H 1 4.100 0.02 . 1 . . . . 3 LYS HA . 25191 1 20 . 1 1 3 3 LYS HB2 H 1 1.710 0.02 . 1 . . . . 3 LYS HB2 . 25191 1 21 . 1 1 3 3 LYS HB3 H 1 1.710 0.02 . 1 . . . . 3 LYS HB3 . 25191 1 22 . 1 1 3 3 LYS HG2 H 1 1.390 0.02 . 1 . . . . 3 LYS HG2 . 25191 1 23 . 1 1 3 3 LYS HG3 H 1 1.390 0.02 . 1 . . . . 3 LYS HG3 . 25191 1 24 . 1 1 3 3 LYS HD2 H 1 1.660 0.02 . 1 . . . . 3 LYS HD2 . 25191 1 25 . 1 1 3 3 LYS HD3 H 1 1.660 0.02 . 1 . . . . 3 LYS HD3 . 25191 1 26 . 1 1 3 3 LYS HE2 H 1 3.020 0.02 . 1 . . . . 3 LYS HE2 . 25191 1 27 . 1 1 3 3 LYS HE3 H 1 3.020 0.02 . 1 . . . . 3 LYS HE3 . 25191 1 28 . 1 1 4 4 HIS H H 1 8.160 0.02 . 1 . . . . 4 HIS H . 25191 1 29 . 1 1 4 4 HIS HA H 1 4.230 0.02 . 1 . . . . 4 HIS HA . 25191 1 30 . 1 1 4 4 HIS HB2 H 1 2.960 0.02 . 2 . . . . 4 HIS HB2 . 25191 1 31 . 1 1 4 4 HIS HB3 H 1 2.770 0.02 . 2 . . . . 4 HIS HB3 . 25191 1 32 . 1 1 4 4 HIS HD2 H 1 7.150 0.02 . 1 . . . . 4 HIS HD2 . 25191 1 33 . 1 1 4 4 HIS HE2 H 1 8.260 0.02 . 1 . . . . 4 HIS HE2 . 25191 1 34 . 1 1 5 5 ASN H H 1 8.000 0.02 . 1 . . . . 5 ASN H . 25191 1 35 . 1 1 5 5 ASN HA H 1 4.480 0.02 . 1 . . . . 5 ASN HA . 25191 1 36 . 1 1 5 5 ASN HB2 H 1 2.540 0.02 . 1 . . . . 5 ASN HB2 . 25191 1 37 . 1 1 5 5 ASN HB3 H 1 2.540 0.02 . 1 . . . . 5 ASN HB3 . 25191 1 38 . 1 1 5 5 ASN HD21 H 1 7.500 0.02 . 2 . . . . 5 ASN HD21 . 25191 1 39 . 1 1 5 5 ASN HD22 H 1 6.800 0.02 . 2 . . . . 5 ASN HD22 . 25191 1 40 . 1 1 6 6 ARG H H 1 8.410 0.02 . 1 . . . . 6 ARG H . 25191 1 41 . 1 1 6 6 ARG HA H 1 4.080 0.02 . 1 . . . . 6 ARG HA . 25191 1 42 . 1 1 6 6 ARG HB2 H 1 1.720 0.02 . 1 . . . . 6 ARG HB2 . 25191 1 43 . 1 1 6 6 ARG HB3 H 1 1.720 0.02 . 1 . . . . 6 ARG HB3 . 25191 1 44 . 1 1 6 6 ARG HG2 H 1 1.450 0.02 . 1 . . . . 6 ARG HG2 . 25191 1 45 . 1 1 6 6 ARG HG3 H 1 1.450 0.02 . 1 . . . . 6 ARG HG3 . 25191 1 46 . 1 1 6 6 ARG HD2 H 1 3.200 0.02 . 1 . . . . 6 ARG HD2 . 25191 1 47 . 1 1 6 6 ARG HD3 H 1 3.200 0.02 . 1 . . . . 6 ARG HD3 . 25191 1 48 . 1 1 6 6 ARG HH11 H 1 7.180 0.02 . 1 . . . . 6 ARG HH11 . 25191 1 49 . 1 1 6 6 ARG HH12 H 1 7.180 0.02 . 1 . . . . 6 ARG HH12 . 25191 1 50 . 1 1 7 7 PHE H H 1 8.270 0.02 . 1 . . . . 7 PHE H . 25191 1 51 . 1 1 7 7 PHE HA H 1 4.520 0.02 . 1 . . . . 7 PHE HA . 25191 1 52 . 1 1 7 7 PHE HB2 H 1 3.250 0.02 . 2 . . . . 7 PHE HB2 . 25191 1 53 . 1 1 7 7 PHE HB3 H 1 3.130 0.02 . 2 . . . . 7 PHE HB3 . 25191 1 54 . 1 1 7 7 PHE HD1 H 1 7.310 0.02 . 3 . . . . 7 PHE HD1 . 25191 1 55 . 1 1 7 7 PHE HD2 H 1 7.220 0.02 . 3 . . . . 7 PHE HD2 . 25191 1 56 . 1 1 7 7 PHE HE1 H 1 7.310 0.02 . 1 . . . . 7 PHE HE1 . 25191 1 57 . 1 1 7 7 PHE HE2 H 1 7.310 0.02 . 1 . . . . 7 PHE HE2 . 25191 1 58 . 1 1 8 8 LEU H H 1 7.900 0.02 . 1 . . . . 8 LEU H . 25191 1 59 . 1 1 8 8 LEU HA H 1 4.200 0.02 . 1 . . . . 8 LEU HA . 25191 1 60 . 1 1 8 8 LEU HB2 H 1 1.650 0.02 . 2 . . . . 8 LEU HB2 . 25191 1 61 . 1 1 8 8 LEU HB3 H 1 1.500 0.02 . 2 . . . . 8 LEU HB3 . 25191 1 62 . 1 1 8 8 LEU HG H 1 1.700 0.02 . 1 . . . . 8 LEU HG . 25191 1 63 . 1 1 8 8 LEU HD11 H 1 0.800 0.02 . 1 . . . . 8 LEU HD1 . 25191 1 64 . 1 1 8 8 LEU HD12 H 1 0.800 0.02 . 1 . . . . 8 LEU HD1 . 25191 1 65 . 1 1 8 8 LEU HD13 H 1 0.800 0.02 . 1 . . . . 8 LEU HD1 . 25191 1 66 . 1 1 8 8 LEU HD21 H 1 0.800 0.02 . 1 . . . . 8 LEU HD2 . 25191 1 67 . 1 1 8 8 LEU HD22 H 1 0.800 0.02 . 1 . . . . 8 LEU HD2 . 25191 1 68 . 1 1 8 8 LEU HD23 H 1 0.800 0.02 . 1 . . . . 8 LEU HD2 . 25191 1 69 . 1 1 9 9 SER H H 1 8.080 0.02 . 1 . . . . 9 SER H . 25191 1 70 . 1 1 9 9 SER HA H 1 4.250 0.02 . 1 . . . . 9 SER HA . 25191 1 71 . 1 1 9 9 SER HB2 H 1 3.980 0.02 . 2 . . . . 9 SER HB2 . 25191 1 72 . 1 1 9 9 SER HB3 H 1 3.950 0.02 . 2 . . . . 9 SER HB3 . 25191 1 73 . 1 1 10 10 GLU H H 1 8.090 0.02 . 1 . . . . 10 GLU H . 25191 1 74 . 1 1 10 10 GLU HA H 1 4.100 0.02 . 1 . . . . 10 GLU HA . 25191 1 75 . 1 1 10 10 GLU HB2 H 1 2.360 0.02 . 2 . . . . 10 GLU HB2 . 25191 1 76 . 1 1 10 10 GLU HB3 H 1 2.260 0.02 . 2 . . . . 10 GLU HB3 . 25191 1 77 . 1 1 10 10 GLU HG2 H 1 2.050 0.02 . 1 . . . . 10 GLU HG2 . 25191 1 78 . 1 1 10 10 GLU HG3 H 1 2.050 0.02 . 1 . . . . 10 GLU HG3 . 25191 1 79 . 1 1 11 11 TYR H H 1 7.970 0.02 . 1 . . . . 11 TYR H . 25191 1 80 . 1 1 11 11 TYR HA H 1 4.390 0.02 . 1 . . . . 11 TYR HA . 25191 1 81 . 1 1 11 11 TYR HB2 H 1 3.030 0.02 . 2 . . . . 11 TYR HB2 . 25191 1 82 . 1 1 11 11 TYR HB3 H 1 2.880 0.02 . 2 . . . . 11 TYR HB3 . 25191 1 83 . 1 1 11 11 TYR HD1 H 1 7.200 0.02 . 1 . . . . 11 TYR HD1 . 25191 1 84 . 1 1 11 11 TYR HD2 H 1 7.200 0.02 . 1 . . . . 11 TYR HD2 . 25191 1 85 . 1 1 11 11 TYR HE1 H 1 7.300 0.02 . 1 . . . . 11 TYR HE1 . 25191 1 86 . 1 1 11 11 TYR HE2 H 1 7.300 0.02 . 1 . . . . 11 TYR HE2 . 25191 1 87 . 1 1 12 12 GLN H H 1 8.180 0.02 . 1 . . . . 12 GLN H . 25191 1 88 . 1 1 12 12 GLN HA H 1 4.060 0.02 . 1 . . . . 12 GLN HA . 25191 1 89 . 1 1 12 12 GLN HB2 H 1 2.380 0.02 . 2 . . . . 12 GLN HB2 . 25191 1 90 . 1 1 12 12 GLN HB3 H 1 2.290 0.02 . 2 . . . . 12 GLN HB3 . 25191 1 91 . 1 1 12 12 GLN HG2 H 1 2.070 0.02 . 1 . . . . 12 GLN HG2 . 25191 1 92 . 1 1 12 12 GLN HG3 H 1 2.070 0.02 . 1 . . . . 12 GLN HG3 . 25191 1 93 . 1 1 12 12 GLN HE21 H 1 7.480 0.02 . 2 . . . . 12 GLN HE21 . 25191 1 94 . 1 1 12 12 GLN HE22 H 1 6.650 0.02 . 2 . . . . 12 GLN HE22 . 25191 1 95 . 1 1 13 13 SER H H 1 8.040 0.02 . 1 . . . . 13 SER H . 25191 1 96 . 1 1 13 13 SER HA H 1 4.180 0.02 . 1 . . . . 13 SER HA . 25191 1 97 . 1 1 13 13 SER HB2 H 1 3.950 0.02 . 2 . . . . 13 SER HB2 . 25191 1 98 . 1 1 13 13 SER HB3 H 1 3.890 0.02 . 2 . . . . 13 SER HB3 . 25191 1 99 . 1 1 14 14 ASN H H 1 8.350 0.02 . 1 . . . . 14 ASN H . 25191 1 100 . 1 1 14 14 ASN HA H 1 4.550 0.02 . 1 . . . . 14 ASN HA . 25191 1 101 . 1 1 14 14 ASN HB2 H 1 2.770 0.02 . 1 . . . . 14 ASN HB2 . 25191 1 102 . 1 1 14 14 ASN HB3 H 1 2.770 0.02 . 1 . . . . 14 ASN HB3 . 25191 1 103 . 1 1 14 14 ASN HD21 H 1 7.510 0.02 . 2 . . . . 14 ASN HD21 . 25191 1 104 . 1 1 14 14 ASN HD22 H 1 6.920 0.02 . 2 . . . . 14 ASN HD22 . 25191 1 105 . 1 1 15 15 PHE H H 1 8.090 0.02 . 1 . . . . 15 PHE H . 25191 1 106 . 1 1 15 15 PHE HA H 1 4.380 0.02 . 1 . . . . 15 PHE HA . 25191 1 107 . 1 1 15 15 PHE HB2 H 1 3.120 0.02 . 2 . . . . 15 PHE HB2 . 25191 1 108 . 1 1 15 15 PHE HB3 H 1 3.070 0.02 . 2 . . . . 15 PHE HB3 . 25191 1 109 . 1 1 15 15 PHE HD1 H 1 7.300 0.02 . 3 . . . . 15 PHE HD1 . 25191 1 110 . 1 1 15 15 PHE HD2 H 1 7.120 0.02 . 3 . . . . 15 PHE HD2 . 25191 1 111 . 1 1 15 15 PHE HE1 H 1 7.300 0.02 . 1 . . . . 15 PHE HE1 . 25191 1 112 . 1 1 15 15 PHE HE2 H 1 7.300 0.02 . 1 . . . . 15 PHE HE2 . 25191 1 113 . 1 1 16 16 LEU H H 1 8.010 0.02 . 1 . . . . 16 LEU H . 25191 1 114 . 1 1 16 16 LEU HA H 1 3.900 0.02 . 1 . . . . 16 LEU HA . 25191 1 115 . 1 1 16 16 LEU HB2 H 1 1.750 0.02 . 1 . . . . 16 LEU HB2 . 25191 1 116 . 1 1 16 16 LEU HB3 H 1 1.750 0.02 . 1 . . . . 16 LEU HB3 . 25191 1 117 . 1 1 16 16 LEU HG H 1 1.640 0.02 . 1 . . . . 16 LEU HG . 25191 1 118 . 1 1 16 16 LEU HD11 H 1 0.720 0.02 . 1 . . . . 16 LEU MD1 . 25191 1 119 . 1 1 16 16 LEU HD12 H 1 0.720 0.02 . 1 . . . . 16 LEU MD1 . 25191 1 120 . 1 1 16 16 LEU HD13 H 1 0.720 0.02 . 1 . . . . 16 LEU MD1 . 25191 1 121 . 1 1 16 16 LEU HD21 H 1 0.720 0.02 . 1 . . . . 16 LEU MD2 . 25191 1 122 . 1 1 16 16 LEU HD22 H 1 0.720 0.02 . 1 . . . . 16 LEU MD2 . 25191 1 123 . 1 1 16 16 LEU HD23 H 1 0.720 0.02 . 1 . . . . 16 LEU MD2 . 25191 1 124 . 1 1 17 17 GLY H H 1 8.130 0.02 . 1 . . . . 17 GLY H . 25191 1 125 . 1 1 17 17 GLY HA2 H 1 3.800 0.02 . 1 . . . . 17 GLY HA2 . 25191 1 126 . 1 1 17 17 GLY HA3 H 1 3.800 0.02 . 1 . . . . 17 GLY HA3 . 25191 1 127 . 1 1 18 18 GLY H H 1 8.130 0.02 . 1 . . . . 18 GLY H . 25191 1 128 . 1 1 18 18 GLY HA2 H 1 3.760 0.02 . 1 . . . . 18 GLY HA2 . 25191 1 129 . 1 1 18 18 GLY HA3 H 1 3.760 0.02 . 1 . . . . 18 GLY HA3 . 25191 1 130 . 1 1 19 19 GLY H H 1 7.900 0.02 . 1 . . . . 19 GLY H . 25191 1 131 . 1 1 19 19 GLY HA2 H 1 3.850 0.02 . 1 . . . . 19 GLY HA2 . 25191 1 132 . 1 1 19 19 GLY HA3 H 1 3.850 0.02 . 1 . . . . 19 GLY HA3 . 25191 1 133 . 1 1 20 20 TYR H H 1 7.840 0.02 . 1 . . . . 20 TYR H . 25191 1 134 . 1 1 20 20 TYR HA H 1 4.500 0.02 . 1 . . . . 20 TYR HA . 25191 1 135 . 1 1 20 20 TYR HB2 H 1 2.990 0.02 . 2 . . . . 20 TYR HB2 . 25191 1 136 . 1 1 20 20 TYR HB3 H 1 2.810 0.02 . 2 . . . . 20 TYR HB3 . 25191 1 137 . 1 1 20 20 TYR HD1 H 1 7.230 0.02 . 1 . . . . 20 TYR HD1 . 25191 1 138 . 1 1 20 20 TYR HD2 H 1 7.230 0.02 . 1 . . . . 20 TYR HD2 . 25191 1 139 . 1 1 20 20 TYR HE1 H 1 7.330 0.02 . 1 . . . . 20 TYR HE1 . 25191 1 140 . 1 1 20 20 TYR HE2 H 1 7.330 0.02 . 1 . . . . 20 TYR HE2 . 25191 1 stop_ save_