################################### # 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 18684 _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 1H-1H NOESY' . . . 18684 1 2 '2D 1H-1H TOCSY' . . . 18684 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 6 6 LEU H H 1 8.3230 . . 1 . . . A 6 LEU H . 18684 1 2 . 1 1 6 6 LEU HA H 1 4.1740 . . 1 . . . A 6 LEU HA . 18684 1 3 . 1 1 6 6 LEU HB2 H 1 1.8420 . . 2 . . . A 6 LEU HB2 . 18684 1 4 . 1 1 6 6 LEU HB3 H 1 1.4770 . . 2 . . . A 6 LEU HB3 . 18684 1 5 . 1 1 6 6 LEU HG H 1 1.1880 . . 1 . . . A 6 LEU HG . 18684 1 6 . 1 1 6 6 LEU HD11 H 1 0.8790 . . 2 . . . A 6 LEU HD11 . 18684 1 7 . 1 1 6 6 LEU HD12 H 1 0.8790 . . 2 . . . A 6 LEU HD12 . 18684 1 8 . 1 1 6 6 LEU HD13 H 1 0.8790 . . 2 . . . A 6 LEU HD13 . 18684 1 9 . 1 1 7 7 GLN H H 1 8.5550 . . 1 . . . A 7 GLN H . 18684 1 10 . 1 1 7 7 GLN HB2 H 1 2.8390 . . 2 . . . A 7 GLN HB2 . 18684 1 11 . 1 1 7 7 GLN HG2 H 1 3.2540 . . 2 . . . A 7 GLN HG2 . 18684 1 12 . 1 1 7 7 GLN HG3 H 1 2.9480 . . 2 . . . A 7 GLN HG3 . 18684 1 13 . 1 1 8 8 LYS H H 1 8.1300 . . 1 . . . A 8 LYS H . 18684 1 14 . 1 1 8 8 LYS HA H 1 4.1800 . . 1 . . . A 8 LYS HA . 18684 1 15 . 1 1 8 8 LYS HB2 H 1 2.3550 . . 2 . . . A 8 LYS HB2 . 18684 1 16 . 1 1 8 8 LYS HG2 H 1 1.8960 . . 2 . . . A 8 LYS HG2 . 18684 1 17 . 1 1 8 8 LYS HG3 H 1 1.2110 . . 2 . . . A 8 LYS HG3 . 18684 1 18 . 1 1 8 8 LYS HD2 H 1 2.0300 . . 2 . . . A 8 LYS HD2 . 18684 1 19 . 1 1 8 8 LYS HE2 H 1 3.1340 . . 2 . . . A 8 LYS HE2 . 18684 1 20 . 1 1 9 9 TYR H H 1 8.0040 . . 1 . . . A 9 TYR H . 18684 1 21 . 1 1 9 9 TYR HA H 1 4.0710 . . 1 . . . A 9 TYR HA . 18684 1 22 . 1 1 9 9 TYR HB2 H 1 1.6440 . . 2 . . . A 9 TYR HB2 . 18684 1 23 . 1 1 9 9 TYR HD1 H 1 7.1040 . . 3 . . . A 9 TYR HD1 . 18684 1 24 . 1 1 9 9 TYR HE1 H 1 6.8170 . . 3 . . . A 9 TYR HE1 . 18684 1 25 . 1 1 10 10 TYR H H 1 7.8620 . . 1 . . . A 10 TYR H . 18684 1 26 . 1 1 10 10 TYR HA H 1 4.4010 . . 1 . . . A 10 TYR HA . 18684 1 27 . 1 1 10 10 TYR HB2 H 1 2.9640 . . 2 . . . A 10 TYR HB2 . 18684 1 28 . 1 1 10 10 TYR HB3 H 1 2.8720 . . 2 . . . A 10 TYR HB3 . 18684 1 29 . 1 1 10 10 TYR HD1 H 1 6.9290 . . 3 . . . A 10 TYR HD1 . 18684 1 30 . 1 1 10 10 TYR HE1 H 1 6.7490 . . 3 . . . A 10 TYR HE1 . 18684 1 31 . 1 1 11 11 CYS H H 1 8.2170 . . 1 . . . A 11 CYS H . 18684 1 32 . 1 1 11 11 CYS HA H 1 4.3120 . . 1 . . . A 11 CYS HA . 18684 1 33 . 1 1 11 11 CYS HB2 H 1 1.7030 . . 2 . . . A 11 CYS HB2 . 18684 1 34 . 1 1 11 11 CYS HB3 H 1 1.6260 . . 2 . . . A 11 CYS HB3 . 18684 1 35 . 1 1 18 18 CYS H H 1 8.7040 . . 1 . . . A 18 CYS H . 18684 1 36 . 1 1 18 18 CYS HA H 1 5.7040 . . 1 . . . A 18 CYS HA . 18684 1 37 . 1 1 18 18 CYS HB2 H 1 2.9250 . . 2 . . . A 18 CYS HB2 . 18684 1 38 . 1 1 18 18 CYS HB3 H 1 2.7780 . . 2 . . . A 18 CYS HB3 . 18684 1 39 . 1 1 19 19 HIS H H 1 9.7280 . . 1 . . . A 19 HIS H . 18684 1 40 . 1 1 19 19 HIS HA H 1 4.9280 . . 1 . . . A 19 HIS HA . 18684 1 41 . 1 1 19 19 HIS HB2 H 1 3.1960 . . 2 . . . A 19 HIS HB2 . 18684 1 42 . 1 1 19 19 HIS HB3 H 1 2.5910 . . 2 . . . A 19 HIS HB3 . 18684 1 43 . 1 1 19 19 HIS HD2 H 1 7.2420 . . 1 . . . A 19 HIS HD2 . 18684 1 44 . 1 1 19 19 HIS HE2 H 1 7.8780 . . 1 . . . A 19 HIS HE2 . 18684 1 45 . 1 1 20 20 PRO HA H 1 4.4420 . . 1 . . . A 20 PRO HA . 18684 1 46 . 1 1 20 20 PRO HB3 H 1 2.2710 . . 2 . . . A 20 PRO HB3 . 18684 1 47 . 1 1 20 20 PRO HG2 H 1 1.8800 . . 2 . . . A 20 PRO HG2 . 18684 1 48 . 1 1 21 21 VAL H H 1 8.7530 . . 1 . . . A 21 VAL H . 18684 1 49 . 1 1 21 21 VAL HA H 1 3.3190 . . 1 . . . A 21 VAL HA . 18684 1 50 . 1 1 21 21 VAL HB H 1 2.5430 . . 1 . . . A 21 VAL HB . 18684 1 51 . 1 1 21 21 VAL HG11 H 1 0.9230 . . 2 . . . A 21 VAL HG11 . 18684 1 52 . 1 1 21 21 VAL HG12 H 1 0.9230 . . 2 . . . A 21 VAL HG12 . 18684 1 53 . 1 1 21 21 VAL HG13 H 1 0.9230 . . 2 . . . A 21 VAL HG13 . 18684 1 54 . 1 1 21 21 VAL HG21 H 1 0.9790 . . 2 . . . A 21 VAL HG21 . 18684 1 55 . 1 1 21 21 VAL HG22 H 1 0.9790 . . 2 . . . A 21 VAL HG22 . 18684 1 56 . 1 1 21 21 VAL HG23 H 1 0.9790 . . 2 . . . A 21 VAL HG23 . 18684 1 57 . 1 1 22 22 PHE H H 1 9.3530 . . 1 . . . A 22 PHE H . 18684 1 58 . 1 1 22 22 PHE HA H 1 4.9150 . . 1 . . . A 22 PHE HA . 18684 1 59 . 1 1 22 22 PHE HB2 H 1 3.0920 . . 2 . . . A 22 PHE HB2 . 18684 1 60 . 1 1 22 22 PHE HB3 H 1 3.0520 . . 2 . . . A 22 PHE HB3 . 18684 1 61 . 1 1 22 22 PHE HD1 H 1 7.0800 . . 3 . . . A 22 PHE HD1 . 18684 1 62 . 1 1 22 22 PHE HE1 H 1 7.2970 . . 3 . . . A 22 PHE HE1 . 18684 1 63 . 1 1 22 22 PHE HZ H 1 7.3710 . . 1 . . . A 22 PHE HZ . 18684 1 64 . 1 1 23 23 CYS H H 1 8.9970 . . 1 . . . A 23 CYS H . 18684 1 65 . 1 1 23 23 CYS HA H 1 5.0250 . . 1 . . . A 23 CYS HA . 18684 1 66 . 1 1 23 23 CYS HB2 H 1 2.8020 . . 2 . . . A 23 CYS HB2 . 18684 1 67 . 1 1 23 23 CYS HB3 H 1 2.7390 . . 2 . . . A 23 CYS HB3 . 18684 1 68 . 1 1 24 24 PRO HA H 1 4.3240 . . 1 . . . A 24 PRO HA . 18684 1 69 . 1 1 24 24 PRO HB3 H 1 2.0950 . . 2 . . . A 24 PRO HB3 . 18684 1 70 . 1 1 24 24 PRO HG2 H 1 1.4340 . . 2 . . . A 24 PRO HG2 . 18684 1 71 . 1 1 25 25 ARG H H 1 8.4140 . . 1 . . . A 25 ARG H . 18684 1 72 . 1 1 25 25 ARG HA H 1 4.0430 . . 1 . . . A 25 ARG HA . 18684 1 73 . 1 1 25 25 ARG HB2 H 1 1.8120 . . 2 . . . A 25 ARG HB2 . 18684 1 74 . 1 1 26 26 ARG H H 1 8.6330 . . 1 . . . A 26 ARG H . 18684 1 75 . 1 1 26 26 ARG HA H 1 3.8700 . . 1 . . . A 26 ARG HA . 18684 1 76 . 1 1 26 26 ARG HB2 H 1 2.3460 . . 2 . . . A 26 ARG HB2 . 18684 1 77 . 1 1 26 26 ARG HB3 H 1 1.9440 . . 2 . . . A 26 ARG HB3 . 18684 1 78 . 1 1 26 26 ARG HG2 H 1 1.6010 . . 2 . . . A 26 ARG HG2 . 18684 1 79 . 1 1 27 27 TYR H H 1 8.4020 . . 1 . . . A 27 TYR H . 18684 1 80 . 1 1 27 27 TYR HA H 1 4.6190 . . 1 . . . A 27 TYR HA . 18684 1 81 . 1 1 27 27 TYR HB2 H 1 3.3220 . . 2 . . . A 27 TYR HB2 . 18684 1 82 . 1 1 27 27 TYR HB3 H 1 2.4130 . . 2 . . . A 27 TYR HB3 . 18684 1 83 . 1 1 27 27 TYR HD2 H 1 6.8610 . . 3 . . . A 27 TYR HD2 . 18684 1 84 . 1 1 27 27 TYR HE2 H 1 6.7590 . . 3 . . . A 27 TYR HE2 . 18684 1 85 . 1 1 28 28 LYS H H 1 8.6880 . . 1 . . . A 28 LYS H . 18684 1 86 . 1 1 28 28 LYS HA H 1 4.6120 . . 1 . . . A 28 LYS HA . 18684 1 87 . 1 1 28 28 LYS HB2 H 1 1.7720 . . 2 . . . A 28 LYS HB2 . 18684 1 88 . 1 1 28 28 LYS HG2 H 1 1.4340 . . 2 . . . A 28 LYS HG2 . 18684 1 89 . 1 1 28 28 LYS HG3 H 1 1.3450 . . 2 . . . A 28 LYS HG3 . 18684 1 90 . 1 1 28 28 LYS HD2 H 1 1.6460 . . 2 . . . A 28 LYS HD2 . 18684 1 91 . 1 1 28 28 LYS HE2 H 1 2.9350 . . 2 . . . A 28 LYS HE2 . 18684 1 92 . 1 1 29 29 GLN H H 1 9.0940 . . 1 . . . A 29 GLN H . 18684 1 93 . 1 1 29 29 GLN HA H 1 4.8680 . . 1 . . . A 29 GLN HA . 18684 1 94 . 1 1 29 29 GLN HB2 H 1 2.1200 . . 2 . . . A 29 GLN HB2 . 18684 1 95 . 1 1 29 29 GLN HG2 H 1 2.4720 . . 2 . . . A 29 GLN HG2 . 18684 1 96 . 1 1 29 29 GLN HE21 H 1 7.1740 . . 2 . . . A 29 GLN HE21 . 18684 1 97 . 1 1 29 29 GLN HE22 H 1 7.2700 . . 2 . . . A 29 GLN HE22 . 18684 1 98 . 1 1 30 30 ILE H H 1 8.8990 . . 1 . . . A 30 ILE H . 18684 1 99 . 1 1 30 30 ILE HA H 1 4.7460 . . 1 . . . A 30 ILE HA . 18684 1 100 . 1 1 30 30 ILE HB H 1 2.1390 . . 1 . . . A 30 ILE HB . 18684 1 101 . 1 1 30 30 ILE HG12 H 1 0.8810 . . 2 . . . A 30 ILE HG12 . 18684 1 102 . 1 1 30 30 ILE HD11 H 1 0.7950 . . 1 . . . A 30 ILE HD11 . 18684 1 103 . 1 1 30 30 ILE HD12 H 1 0.7950 . . 1 . . . A 30 ILE HD12 . 18684 1 104 . 1 1 30 30 ILE HD13 H 1 0.7950 . . 1 . . . A 30 ILE HD13 . 18684 1 105 . 1 1 31 31 GLY H H 1 7.6600 . . 1 . . . A 31 GLY H . 18684 1 106 . 1 1 31 31 GLY HA2 H 1 4.4760 . . 2 . . . A 31 GLY HA2 . 18684 1 107 . 1 1 31 31 GLY HA3 H 1 4.1750 . . 2 . . . A 31 GLY HA3 . 18684 1 108 . 1 1 32 32 THR H H 1 8.8460 . . 1 . . . A 32 THR H . 18684 1 109 . 1 1 32 32 THR HA H 1 4.9850 . . 1 . . . A 32 THR HA . 18684 1 110 . 1 1 33 33 CYS H H 1 7.6340 . . 1 . . . A 33 CYS H . 18684 1 111 . 1 1 33 33 CYS HA H 1 4.8920 . . 1 . . . A 33 CYS HA . 18684 1 112 . 1 1 33 33 CYS HB2 H 1 3.3220 . . 2 . . . A 33 CYS HB2 . 18684 1 113 . 1 1 33 33 CYS HB3 H 1 3.1700 . . 2 . . . A 33 CYS HB3 . 18684 1 114 . 1 1 36 36 PRO HA H 1 4.2730 . . 1 . . . A 36 PRO HA . 18684 1 115 . 1 1 36 36 PRO HB2 H 1 1.8980 . . 2 . . . A 36 PRO HB2 . 18684 1 116 . 1 1 36 36 PRO HB3 H 1 2.3250 . . 2 . . . A 36 PRO HB3 . 18684 1 117 . 1 1 36 36 PRO HG2 H 1 1.6110 . . 2 . . . A 36 PRO HG2 . 18684 1 118 . 1 1 36 36 PRO HD2 H 1 4.1970 . . 2 . . . A 36 PRO HD2 . 18684 1 119 . 1 1 37 37 GLY H H 1 8.4750 . . 1 . . . A 37 GLY H . 18684 1 120 . 1 1 37 37 GLY HA2 H 1 3.9940 . . 2 . . . A 37 GLY HA2 . 18684 1 121 . 1 1 37 37 GLY HA3 H 1 3.9160 . . 2 . . . A 37 GLY HA3 . 18684 1 122 . 1 1 38 38 THR H H 1 7.7040 . . 1 . . . A 38 THR H . 18684 1 123 . 1 1 38 38 THR HA H 1 4.4250 . . 1 . . . A 38 THR HA . 18684 1 124 . 1 1 38 38 THR HB H 1 3.8780 . . 1 . . . A 38 THR HB . 18684 1 125 . 1 1 38 38 THR HG21 H 1 1.0560 . . 1 . . . A 38 THR HG21 . 18684 1 126 . 1 1 38 38 THR HG22 H 1 1.0560 . . 1 . . . A 38 THR HG22 . 18684 1 127 . 1 1 38 38 THR HG23 H 1 1.0560 . . 1 . . . A 38 THR HG23 . 18684 1 128 . 1 1 39 39 LYS H H 1 8.6470 . . 1 . . . A 39 LYS H . 18684 1 129 . 1 1 39 39 LYS HA H 1 4.5600 . . 1 . . . A 39 LYS HA . 18684 1 130 . 1 1 39 39 LYS HB2 H 1 1.7160 . . 2 . . . A 39 LYS HB2 . 18684 1 131 . 1 1 39 39 LYS HG3 H 1 1.1960 . . 2 . . . A 39 LYS HG3 . 18684 1 132 . 1 1 39 39 LYS HD2 H 1 1.5360 . . 2 . . . A 39 LYS HD2 . 18684 1 133 . 1 1 40 40 CYS H H 1 8.2330 . . 1 . . . A 40 CYS H . 18684 1 134 . 1 1 40 40 CYS HA H 1 5.1220 . . 1 . . . A 40 CYS HA . 18684 1 135 . 1 1 40 40 CYS HB2 H 1 2.6420 . . 2 . . . A 40 CYS HB2 . 18684 1 136 . 1 1 40 40 CYS HB3 H 1 2.2870 . . 2 . . . A 40 CYS HB3 . 18684 1 137 . 1 1 41 41 CYS H H 1 9.6260 . . 1 . . . A 41 CYS H . 18684 1 138 . 1 1 41 41 CYS HA H 1 5.5490 . . 1 . . . A 41 CYS HA . 18684 1 139 . 1 1 41 41 CYS HB2 H 1 2.8080 . . 2 . . . A 41 CYS HB2 . 18684 1 140 . 1 1 42 42 LYS H H 1 9.8520 . . 1 . . . A 42 LYS H . 18684 1 141 . 1 1 42 42 LYS HA H 1 4.7040 . . 1 . . . A 42 LYS HA . 18684 1 142 . 1 1 42 42 LYS HB2 H 1 1.8410 . . 2 . . . A 42 LYS HB2 . 18684 1 143 . 1 1 42 42 LYS HG2 H 1 1.3160 . . 2 . . . A 42 LYS HG2 . 18684 1 144 . 1 1 42 42 LYS HD2 H 1 1.5600 . . 2 . . . A 42 LYS HD2 . 18684 1 stop_ save_