################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30557 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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' . . . 30557 1 2 '2D 1H-1H TOCSY' . . . 30557 1 3 '2D DQF-COSY' . . . 30557 1 4 '2D 1H-15N HSQC' . . . 30557 1 5 '2D 1H-13C HSQC' . . . 30557 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 TRP HA H 1 3.5887 . . . . . . . A 1 TRP HA . 30557 1 2 . 1 . 1 1 1 TRP HB2 H 1 2.4901 . . . . . . . A 1 TRP HB2 . 30557 1 3 . 1 . 1 1 1 TRP HB3 H 1 2.8285 . . . . . . . A 1 TRP HB3 . 30557 1 4 . 1 . 1 1 1 TRP HD1 H 1 7.3610 . . . . . . . A 1 TRP HD1 . 30557 1 5 . 1 . 1 1 1 TRP HE1 H 1 10.7497 . . . . . . . A 1 TRP HE1 . 30557 1 6 . 1 . 1 1 1 TRP HE3 H 1 7.2320 . . . . . . . A 1 TRP HE3 . 30557 1 7 . 1 . 1 1 1 TRP HZ2 H 1 7.4805 . . . . . . . A 1 TRP HZ2 . 30557 1 8 . 1 . 1 1 1 TRP HZ3 H 1 6.9695 . . . . . . . A 1 TRP HZ3 . 30557 1 9 . 1 . 1 1 1 TRP HH2 H 1 7.0750 . . . . . . . A 1 TRP HH2 . 30557 1 10 . 1 . 1 1 1 TRP CA C 13 57.2218 . . . . . . . A 1 TRP CA . 30557 1 11 . 1 . 1 1 1 TRP CB C 13 32.0444 . . . . . . . A 1 TRP CB . 30557 1 12 . 1 . 1 1 1 TRP CD1 C 13 127.5395 . . . . . . . A 1 TRP CD1 . 30557 1 13 . 1 . 1 1 1 TRP CE3 C 13 121.1824 . . . . . . . A 1 TRP CE3 . 30557 1 14 . 1 . 1 1 1 TRP CZ2 C 13 114.7493 . . . . . . . A 1 TRP CZ2 . 30557 1 15 . 1 . 1 1 1 TRP CZ3 C 13 121.3796 . . . . . . . A 1 TRP CZ3 . 30557 1 16 . 1 . 1 1 1 TRP CH2 C 13 124.0601 . . . . . . . A 1 TRP CH2 . 30557 1 17 . 1 . 1 1 1 TRP NE1 N 15 131.1013 . . . . . . . A 1 TRP NE1 . 30557 1 18 . 1 . 1 2 2 TRP HA H 1 4.3027 . . . . . . . A 2 TRP HA . 30557 1 19 . 1 . 1 2 2 TRP HB2 H 1 3.3565 . . . . . . . A 2 TRP HB2 . 30557 1 20 . 1 . 1 2 2 TRP HB3 H 1 3.3914 . . . . . . . A 2 TRP HB3 . 30557 1 21 . 1 . 1 2 2 TRP HD1 H 1 7.5273 . . . . . . . A 2 TRP HD1 . 30557 1 22 . 1 . 1 2 2 TRP HE1 H 1 10.9549 . . . . . . . A 2 TRP HE1 . 30557 1 23 . 1 . 1 2 2 TRP HE3 H 1 7.4085 . . . . . . . A 2 TRP HE3 . 30557 1 24 . 1 . 1 2 2 TRP HZ2 H 1 7.5728 . . . . . . . A 2 TRP HZ2 . 30557 1 25 . 1 . 1 2 2 TRP HZ3 H 1 7.0515 . . . . . . . A 2 TRP HZ3 . 30557 1 26 . 1 . 1 2 2 TRP HH2 H 1 7.2030 . . . . . . . A 2 TRP HH2 . 30557 1 27 . 1 . 1 2 2 TRP CA C 13 59.3027 . . . . . . . A 2 TRP CA . 30557 1 28 . 1 . 1 2 2 TRP CB C 13 28.3175 . . . . . . . A 2 TRP CB . 30557 1 29 . 1 . 1 2 2 TRP CD1 C 13 128.3566 . . . . . . . A 2 TRP CD1 . 30557 1 30 . 1 . 1 2 2 TRP CE3 C 13 120.8729 . . . . . . . A 2 TRP CE3 . 30557 1 31 . 1 . 1 2 2 TRP CZ2 C 13 115.2332 . . . . . . . A 2 TRP CZ2 . 30557 1 32 . 1 . 1 2 2 TRP CZ3 C 13 121.8557 . . . . . . . A 2 TRP CZ3 . 30557 1 33 . 1 . 1 2 2 TRP CH2 C 13 124.6161 . . . . . . . A 2 TRP CH2 . 30557 1 34 . 1 . 1 2 2 TRP NE1 N 15 131.9467 . . . . . . . A 2 TRP NE1 . 30557 1 35 . 1 . 1 3 3 TRP H H 1 6.6149 . . . . . . . A 3 TRP H . 30557 1 36 . 1 . 1 3 3 TRP HA H 1 3.9303 . . . . . . . A 3 TRP HA . 30557 1 37 . 1 . 1 3 3 TRP HB2 H 1 1.9836 . . . . . . . A 3 TRP HB2 . 30557 1 38 . 1 . 1 3 3 TRP HB3 H 1 2.9064 . . . . . . . A 3 TRP HB3 . 30557 1 39 . 1 . 1 3 3 TRP HD1 H 1 6.4907 . . . . . . . A 3 TRP HD1 . 30557 1 40 . 1 . 1 3 3 TRP HE1 H 1 10.4270 . . . . . . . A 3 TRP HE1 . 30557 1 41 . 1 . 1 3 3 TRP HE3 H 1 7.0720 . . . . . . . A 3 TRP HE3 . 30557 1 42 . 1 . 1 3 3 TRP HZ2 H 1 7.0104 . . . . . . . A 3 TRP HZ2 . 30557 1 43 . 1 . 1 3 3 TRP HZ3 H 1 6.8225 . . . . . . . A 3 TRP HZ3 . 30557 1 44 . 1 . 1 3 3 TRP HH2 H 1 6.8425 . . . . . . . A 3 TRP HH2 . 30557 1 45 . 1 . 1 3 3 TRP CA C 13 57.1829 . . . . . . . A 3 TRP CA . 30557 1 46 . 1 . 1 3 3 TRP CB C 13 27.6919 . . . . . . . A 3 TRP CB . 30557 1 47 . 1 . 1 3 3 TRP CD1 C 13 127.2193 . . . . . . . A 3 TRP CD1 . 30557 1 48 . 1 . 1 3 3 TRP CE3 C 13 120.7767 . . . . . . . A 3 TRP CE3 . 30557 1 49 . 1 . 1 3 3 TRP CZ2 C 13 114.7721 . . . . . . . A 3 TRP CZ2 . 30557 1 50 . 1 . 1 3 3 TRP CZ3 C 13 121.7382 . . . . . . . A 3 TRP CZ3 . 30557 1 51 . 1 . 1 3 3 TRP CH2 C 13 124.1556 . . . . . . . A 3 TRP CH2 . 30557 1 52 . 1 . 1 3 3 TRP N N 15 119.0160 . . . . . . . A 3 TRP N . 30557 1 53 . 1 . 1 3 3 TRP NE1 N 15 131.2832 . . . . . . . A 3 TRP NE1 . 30557 1 54 . 1 . 1 4 4 LEU H H 1 6.8911 . . . . . . . A 4 LEU H . 30557 1 55 . 1 . 1 4 4 LEU HA H 1 3.9720 . . . . . . . A 4 LEU HA . 30557 1 56 . 1 . 1 4 4 LEU HB2 H 1 1.2640 . . . . . . . A 4 LEU HB2 . 30557 1 57 . 1 . 1 4 4 LEU HB3 H 1 1.4390 . . . . . . . A 4 LEU HB3 . 30557 1 58 . 1 . 1 4 4 LEU HD11 H 1 0.7670 . . . . . . . A 4 LEU HD11 . 30557 1 59 . 1 . 1 4 4 LEU HD12 H 1 0.7670 . . . . . . . A 4 LEU HD12 . 30557 1 60 . 1 . 1 4 4 LEU HD13 H 1 0.7670 . . . . . . . A 4 LEU HD13 . 30557 1 61 . 1 . 1 4 4 LEU HD21 H 1 0.8590 . . . . . . . A 4 LEU HD21 . 30557 1 62 . 1 . 1 4 4 LEU HD22 H 1 0.8590 . . . . . . . A 4 LEU HD22 . 30557 1 63 . 1 . 1 4 4 LEU HD23 H 1 0.8590 . . . . . . . A 4 LEU HD23 . 30557 1 64 . 1 . 1 4 4 LEU CA C 13 57.1662 . . . . . . . A 4 LEU CA . 30557 1 65 . 1 . 1 4 4 LEU CB C 13 41.9176 . . . . . . . A 4 LEU CB . 30557 1 66 . 1 . 1 4 4 LEU CD1 C 13 24.7559 . . . . . . . A 4 LEU CD1 . 30557 1 67 . 1 . 1 4 4 LEU CD2 C 13 25.2393 . . . . . . . A 4 LEU CD2 . 30557 1 68 . 1 . 1 4 4 LEU N N 15 121.2910 . . . . . . . A 4 LEU N . 30557 1 69 . 1 . 1 5 5 ARG H H 1 7.6024 . . . . . . . A 5 ARG H . 30557 1 70 . 1 . 1 5 5 ARG HA H 1 4.0050 . . . . . . . A 5 ARG HA . 30557 1 71 . 1 . 1 5 5 ARG HB2 H 1 1.8290 . . . . . . . A 5 ARG HB2 . 30557 1 72 . 1 . 1 5 5 ARG HB3 H 1 1.9060 . . . . . . . A 5 ARG HB3 . 30557 1 73 . 1 . 1 5 5 ARG HG2 H 1 1.6585 . . . . . . . A 5 ARG HG2 . 30557 1 74 . 1 . 1 5 5 ARG HG3 H 1 1.6585 . . . . . . . A 5 ARG HG3 . 30557 1 75 . 1 . 1 5 5 ARG HD2 H 1 3.1650 . . . . . . . A 5 ARG HD2 . 30557 1 76 . 1 . 1 5 5 ARG HD3 H 1 3.1650 . . . . . . . A 5 ARG HD3 . 30557 1 77 . 1 . 1 5 5 ARG CA C 13 58.1798 . . . . . . . A 5 ARG CA . 30557 1 78 . 1 . 1 5 5 ARG CB C 13 30.0806 . . . . . . . A 5 ARG CB . 30557 1 79 . 1 . 1 5 5 ARG CG C 13 27.7459 . . . . . . . A 5 ARG CG . 30557 1 80 . 1 . 1 5 5 ARG CD C 13 43.4806 . . . . . . . A 5 ARG CD . 30557 1 81 . 1 . 1 5 5 ARG N N 15 116.4023 . . . . . . . A 5 ARG N . 30557 1 82 . 1 . 1 6 6 LYS H H 1 7.7287 . . . . . . . A 6 LYS H . 30557 1 83 . 1 . 1 6 6 LYS HA H 1 4.1090 . . . . . . . A 6 LYS HA . 30557 1 84 . 1 . 1 6 6 LYS HB2 H 1 1.8730 . . . . . . . A 6 LYS HB2 . 30557 1 85 . 1 . 1 6 6 LYS HB3 H 1 1.8730 . . . . . . . A 6 LYS HB3 . 30557 1 86 . 1 . 1 6 6 LYS HG2 H 1 1.4655 . . . . . . . A 6 LYS HG2 . 30557 1 87 . 1 . 1 6 6 LYS HG3 H 1 1.4655 . . . . . . . A 6 LYS HG3 . 30557 1 88 . 1 . 1 6 6 LYS HD2 H 1 1.7390 . . . . . . . A 6 LYS HD2 . 30557 1 89 . 1 . 1 6 6 LYS HD3 H 1 1.7390 . . . . . . . A 6 LYS HD3 . 30557 1 90 . 1 . 1 6 6 LYS HE2 H 1 2.9880 . . . . . . . A 6 LYS HE2 . 30557 1 91 . 1 . 1 6 6 LYS HE3 H 1 2.9880 . . . . . . . A 6 LYS HE3 . 30557 1 92 . 1 . 1 6 6 LYS CA C 13 57.6041 . . . . . . . A 6 LYS CA . 30557 1 93 . 1 . 1 6 6 LYS CB C 13 32.4357 . . . . . . . A 6 LYS CB . 30557 1 94 . 1 . 1 6 6 LYS CG C 13 25.0450 . . . . . . . A 6 LYS CG . 30557 1 95 . 1 . 1 6 6 LYS CD C 13 28.9688 . . . . . . . A 6 LYS CD . 30557 1 96 . 1 . 1 6 6 LYS CE C 13 42.0750 . . . . . . . A 6 LYS CE . 30557 1 97 . 1 . 1 6 6 LYS N N 15 117.4544 . . . . . . . A 6 LYS N . 30557 1 98 . 1 . 1 7 7 ILE H H 1 7.4775 . . . . . . . A 7 ILE H . 30557 1 99 . 1 . 1 7 7 ILE HA H 1 3.9740 . . . . . . . A 7 ILE HA . 30557 1 100 . 1 . 1 7 7 ILE HB H 1 1.9150 . . . . . . . A 7 ILE HB . 30557 1 101 . 1 . 1 7 7 ILE HG12 H 1 1.2435 . . . . . . . A 7 ILE HG12 . 30557 1 102 . 1 . 1 7 7 ILE HG13 H 1 1.6130 . . . . . . . A 7 ILE HG13 . 30557 1 103 . 1 . 1 7 7 ILE HG21 H 1 0.7865 . . . . . . . A 7 ILE HG21 . 30557 1 104 . 1 . 1 7 7 ILE HG22 H 1 0.7865 . . . . . . . A 7 ILE HG22 . 30557 1 105 . 1 . 1 7 7 ILE HG23 H 1 0.7865 . . . . . . . A 7 ILE HG23 . 30557 1 106 . 1 . 1 7 7 ILE HD11 H 1 0.8970 . . . . . . . A 7 ILE HD11 . 30557 1 107 . 1 . 1 7 7 ILE HD12 H 1 0.8970 . . . . . . . A 7 ILE HD12 . 30557 1 108 . 1 . 1 7 7 ILE HD13 H 1 0.8970 . . . . . . . A 7 ILE HD13 . 30557 1 109 . 1 . 1 7 7 ILE CA C 13 63.1688 . . . . . . . A 7 ILE CA . 30557 1 110 . 1 . 1 7 7 ILE CB C 13 38.6928 . . . . . . . A 7 ILE CB . 30557 1 111 . 1 . 1 7 7 ILE CG1 C 13 27.5902 . . . . . . . A 7 ILE CG1 . 30557 1 112 . 1 . 1 7 7 ILE CG2 C 13 17.8126 . . . . . . . A 7 ILE CG2 . 30557 1 113 . 1 . 1 7 7 ILE CD1 C 13 13.8873 . . . . . . . A 7 ILE CD1 . 30557 1 114 . 1 . 1 7 7 ILE N N 15 116.0646 . . . . . . . A 7 ILE N . 30557 1 115 . 1 . 1 8 8 TRP H H 1 7.5899 . . . . . . . A 8 TRP H . 30557 1 116 . 1 . 1 8 8 TRP HA H 1 4.5730 . . . . . . . A 8 TRP HA . 30557 1 117 . 1 . 1 8 8 TRP HB2 H 1 3.1471 . . . . . . . A 8 TRP HB2 . 30557 1 118 . 1 . 1 8 8 TRP HB3 H 1 3.2581 . . . . . . . A 8 TRP HB3 . 30557 1 119 . 1 . 1 8 8 TRP HD1 H 1 7.2407 . . . . . . . A 8 TRP HD1 . 30557 1 120 . 1 . 1 8 8 TRP HE1 H 1 10.5545 . . . . . . . A 8 TRP HE1 . 30557 1 121 . 1 . 1 8 8 TRP HE3 H 1 7.5050 . . . . . . . A 8 TRP HE3 . 30557 1 122 . 1 . 1 8 8 TRP HZ2 H 1 7.4389 . . . . . . . A 8 TRP HZ2 . 30557 1 123 . 1 . 1 8 8 TRP HZ3 H 1 6.9700 . . . . . . . A 8 TRP HZ3 . 30557 1 124 . 1 . 1 8 8 TRP HH2 H 1 7.0610 . . . . . . . A 8 TRP HH2 . 30557 1 125 . 1 . 1 8 8 TRP CA C 13 57.8159 . . . . . . . A 8 TRP CA . 30557 1 126 . 1 . 1 8 8 TRP CB C 13 30.5187 . . . . . . . A 8 TRP CB . 30557 1 127 . 1 . 1 8 8 TRP CD1 C 13 127.2991 . . . . . . . A 8 TRP CD1 . 30557 1 128 . 1 . 1 8 8 TRP CE3 C 13 120.7457 . . . . . . . A 8 TRP CE3 . 30557 1 129 . 1 . 1 8 8 TRP CZ2 C 13 114.7185 . . . . . . . A 8 TRP CZ2 . 30557 1 130 . 1 . 1 8 8 TRP CZ3 C 13 121.5091 . . . . . . . A 8 TRP CZ3 . 30557 1 131 . 1 . 1 8 8 TRP CH2 C 13 124.0080 . . . . . . . A 8 TRP CH2 . 30557 1 132 . 1 . 1 8 8 TRP N N 15 119.0111 . . . . . . . A 8 TRP N . 30557 1 133 . 1 . 1 8 8 TRP NE1 N 15 130.1639 . . . . . . . A 8 TRP NE1 . 30557 1 134 . 1 . 1 9 9 NH2 N N 15 106.0312 . . . . . . . A 9 NH2 N . 30557 1 135 . 1 . 1 9 9 NH2 HN1 H 1 7.2180 . . . . . . . A 9 NH2 HN1 . 30557 1 136 . 1 . 1 9 9 NH2 HN2 H 1 7.0380 . . . . . . . A 9 NH2 HN2 . 30557 1 stop_ save_