################################### # 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 30558 _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' . . . 30558 1 2 '2D 1H-1H TOCSY' . . . 30558 1 3 '2D DQF-COSY' . . . 30558 1 4 '2D 1H-15N HSQC' . . . 30558 1 5 '2D 1H-13C HSQC' . . . 30558 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 ARG HA H 1 3.9455 . . . . . . . A 1 ARG HA . 30558 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.8198 . . . . . . . A 1 ARG HB2 . 30558 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.8198 . . . . . . . A 1 ARG HB3 . 30558 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.5554 . . . . . . . A 1 ARG HG2 . 30558 1 5 . 1 . 1 1 1 ARG HG3 H 1 1.5554 . . . . . . . A 1 ARG HG3 . 30558 1 6 . 1 . 1 1 1 ARG HD2 H 1 3.0322 . . . . . . . A 1 ARG HD2 . 30558 1 7 . 1 . 1 1 1 ARG HD3 H 1 3.0322 . . . . . . . A 1 ARG HD3 . 30558 1 8 . 1 . 1 1 1 ARG HE H 1 7.3737 . . . . . . . A 1 ARG HE . 30558 1 9 . 1 . 1 1 1 ARG CA C 13 55.3242 . . . . . . . A 1 ARG CA . 30558 1 10 . 1 . 1 1 1 ARG CB C 13 31.1143 . . . . . . . A 1 ARG CB . 30558 1 11 . 1 . 1 1 1 ARG CG C 13 26.2247 . . . . . . . A 1 ARG CG . 30558 1 12 . 1 . 1 1 1 ARG CD C 13 43.3409 . . . . . . . A 1 ARG CD . 30558 1 13 . 1 . 1 2 2 LYS HA H 1 4.2998 . . . . . . . A 2 LYS HA . 30558 1 14 . 1 . 1 2 2 LYS HG2 H 1 1.2603 . . . . . . . A 2 LYS HG2 . 30558 1 15 . 1 . 1 2 2 LYS HG3 H 1 1.2603 . . . . . . . A 2 LYS HG3 . 30558 1 16 . 1 . 1 2 2 LYS HD2 H 1 1.5103 . . . . . . . A 2 LYS HD2 . 30558 1 17 . 1 . 1 2 2 LYS HD3 H 1 1.5103 . . . . . . . A 2 LYS HD3 . 30558 1 18 . 1 . 1 2 2 LYS HE2 H 1 2.7899 . . . . . . . A 2 LYS HE2 . 30558 1 19 . 1 . 1 2 2 LYS HE3 H 1 2.7899 . . . . . . . A 2 LYS HE3 . 30558 1 20 . 1 . 1 2 2 LYS CA C 13 56.2118 . . . . . . . A 2 LYS CA . 30558 1 21 . 1 . 1 2 2 LYS CG C 13 24.7342 . . . . . . . A 2 LYS CG . 30558 1 22 . 1 . 1 2 2 LYS CD C 13 29.0220 . . . . . . . A 2 LYS CD . 30558 1 23 . 1 . 1 2 2 LYS CE C 13 41.9703 . . . . . . . A 2 LYS CE . 30558 1 24 . 1 . 1 3 3 ILE H H 1 8.2939 . . . . . . . A 3 ILE H . 30558 1 25 . 1 . 1 3 3 ILE HA H 1 3.9574 . . . . . . . A 3 ILE HA . 30558 1 26 . 1 . 1 3 3 ILE HB H 1 1.5915 . . . . . . . A 3 ILE HB . 30558 1 27 . 1 . 1 3 3 ILE HG12 H 1 1.2569 . . . . . . . A 3 ILE HG12 . 30558 1 28 . 1 . 1 3 3 ILE HG13 H 1 1.0109 . . . . . . . A 3 ILE HG13 . 30558 1 29 . 1 . 1 3 3 ILE HG21 H 1 0.4665 . . . . . . . A 3 ILE HG21 . 30558 1 30 . 1 . 1 3 3 ILE HG22 H 1 0.4665 . . . . . . . A 3 ILE HG22 . 30558 1 31 . 1 . 1 3 3 ILE HG23 H 1 0.4665 . . . . . . . A 3 ILE HG23 . 30558 1 32 . 1 . 1 3 3 ILE HD11 H 1 0.7011 . . . . . . . A 3 ILE HD11 . 30558 1 33 . 1 . 1 3 3 ILE HD12 H 1 0.7011 . . . . . . . A 3 ILE HD12 . 30558 1 34 . 1 . 1 3 3 ILE HD13 H 1 0.7011 . . . . . . . A 3 ILE HD13 . 30558 1 35 . 1 . 1 3 3 ILE CA C 13 61.2067 . . . . . . . A 3 ILE CA . 30558 1 36 . 1 . 1 3 3 ILE CB C 13 38.0454 . . . . . . . A 3 ILE CB . 30558 1 37 . 1 . 1 3 3 ILE CG1 C 13 27.4551 . . . . . . . A 3 ILE CG1 . 30558 1 38 . 1 . 1 3 3 ILE CG2 C 13 17.2378 . . . . . . . A 3 ILE CG2 . 30558 1 39 . 1 . 1 3 3 ILE CD1 C 13 13.1697 . . . . . . . A 3 ILE CD1 . 30558 1 40 . 1 . 1 3 3 ILE N N 15 122.1996 . . . . . . . A 3 ILE N . 30558 1 41 . 1 . 1 4 4 TRP H H 1 7.8155 . . . . . . . A 4 TRP H . 30558 1 42 . 1 . 1 4 4 TRP HA H 1 4.4138 . . . . . . . A 4 TRP HA . 30558 1 43 . 1 . 1 4 4 TRP HB2 H 1 3.1471 . . . . . . . A 4 TRP HB2 . 30558 1 44 . 1 . 1 4 4 TRP HB3 H 1 2.9992 . . . . . . . A 4 TRP HB3 . 30558 1 45 . 1 . 1 4 4 TRP HD1 H 1 7.1385 . . . . . . . A 4 TRP HD1 . 30558 1 46 . 1 . 1 4 4 TRP HE1 H 1 10.6687 . . . . . . . A 4 TRP HE1 . 30558 1 47 . 1 . 1 4 4 TRP HE3 H 1 7.4040 . . . . . . . A 4 TRP HE3 . 30558 1 48 . 1 . 1 4 4 TRP HZ2 H 1 7.4710 . . . . . . . A 4 TRP HZ2 . 30558 1 49 . 1 . 1 4 4 TRP HZ3 H 1 7.0090 . . . . . . . A 4 TRP HZ3 . 30558 1 50 . 1 . 1 4 4 TRP HH2 H 1 7.0190 . . . . . . . A 4 TRP HH2 . 30558 1 51 . 1 . 1 4 4 TRP CA C 13 57.6664 . . . . . . . A 4 TRP CA . 30558 1 52 . 1 . 1 4 4 TRP CB C 13 28.8478 . . . . . . . A 4 TRP CB . 30558 1 53 . 1 . 1 4 4 TRP CD1 C 13 127.3444 . . . . . . . A 4 TRP CD1 . 30558 1 54 . 1 . 1 4 4 TRP CE3 C 13 120.7918 . . . . . . . A 4 TRP CE3 . 30558 1 55 . 1 . 1 4 4 TRP CZ2 C 13 114.7707 . . . . . . . A 4 TRP CZ2 . 30558 1 56 . 1 . 1 4 4 TRP CZ3 C 13 121.6733 . . . . . . . A 4 TRP CZ3 . 30558 1 57 . 1 . 1 4 4 TRP CH2 C 13 124.1182 . . . . . . . A 4 TRP CH2 . 30558 1 58 . 1 . 1 4 4 TRP N N 15 122.4362 . . . . . . . A 4 TRP N . 30558 1 59 . 1 . 1 4 4 TRP NE1 N 15 131.0490 . . . . . . . A 4 TRP NE1 . 30558 1 60 . 1 . 1 5 5 TRP H H 1 6.9627 . . . . . . . A 5 TRP H . 30558 1 61 . 1 . 1 5 5 TRP HA H 1 4.2498 . . . . . . . A 5 TRP HA . 30558 1 62 . 1 . 1 5 5 TRP HB2 H 1 2.9024 . . . . . . . A 5 TRP HB2 . 30558 1 63 . 1 . 1 5 5 TRP HB3 H 1 2.5818 . . . . . . . A 5 TRP HB3 . 30558 1 64 . 1 . 1 5 5 TRP HD1 H 1 6.8515 . . . . . . . A 5 TRP HD1 . 30558 1 65 . 1 . 1 5 5 TRP HE1 H 1 10.5204 . . . . . . . A 5 TRP HE1 . 30558 1 66 . 1 . 1 5 5 TRP HE3 H 1 7.1990 . . . . . . . A 5 TRP HE3 . 30558 1 67 . 1 . 1 5 5 TRP HZ2 H 1 7.4380 . . . . . . . A 5 TRP HZ2 . 30558 1 68 . 1 . 1 5 5 TRP HZ3 H 1 6.9850 . . . . . . . A 5 TRP HZ3 . 30558 1 69 . 1 . 1 5 5 TRP HH2 H 1 7.1140 . . . . . . . A 5 TRP HH2 . 30558 1 70 . 1 . 1 5 5 TRP CA C 13 57.3412 . . . . . . . A 5 TRP CA . 30558 1 71 . 1 . 1 5 5 TRP CB C 13 28.6631 . . . . . . . A 5 TRP CB . 30558 1 72 . 1 . 1 5 5 TRP CD1 C 13 127.2939 . . . . . . . A 5 TRP CD1 . 30558 1 73 . 1 . 1 5 5 TRP CE3 C 13 120.9582 . . . . . . . A 5 TRP CE3 . 30558 1 74 . 1 . 1 5 5 TRP CZ2 C 13 114.7022 . . . . . . . A 5 TRP CZ2 . 30558 1 75 . 1 . 1 5 5 TRP CZ3 C 13 121.7205 . . . . . . . A 5 TRP CZ3 . 30558 1 76 . 1 . 1 5 5 TRP CH2 C 13 124.2634 . . . . . . . A 5 TRP CH2 . 30558 1 77 . 1 . 1 5 5 TRP N N 15 118.2002 . . . . . . . A 5 TRP N . 30558 1 78 . 1 . 1 6 6 TRP H H 1 7.3920 . . . . . . . A 6 TRP H . 30558 1 79 . 1 . 1 6 6 TRP HA H 1 4.1970 . . . . . . . A 6 TRP HA . 30558 1 80 . 1 . 1 6 6 TRP HB2 H 1 3.0102 . . . . . . . A 6 TRP HB2 . 30558 1 81 . 1 . 1 6 6 TRP HB3 H 1 2.8821 . . . . . . . A 6 TRP HB3 . 30558 1 82 . 1 . 1 6 6 TRP HD1 H 1 6.9160 . . . . . . . A 6 TRP HD1 . 30558 1 83 . 1 . 1 6 6 TRP HE1 H 1 10.4023 . . . . . . . A 6 TRP HE1 . 30558 1 84 . 1 . 1 6 6 TRP HE3 H 1 7.3570 . . . . . . . A 6 TRP HE3 . 30558 1 85 . 1 . 1 6 6 TRP HZ2 H 1 7.3680 . . . . . . . A 6 TRP HZ2 . 30558 1 86 . 1 . 1 6 6 TRP HZ3 H 1 6.9200 . . . . . . . A 6 TRP HZ3 . 30558 1 87 . 1 . 1 6 6 TRP HH2 H 1 7.0790 . . . . . . . A 6 TRP HH2 . 30558 1 88 . 1 . 1 6 6 TRP CA C 13 58.0934 . . . . . . . A 6 TRP CA . 30558 1 89 . 1 . 1 6 6 TRP CB C 13 28.7205 . . . . . . . A 6 TRP CB . 30558 1 90 . 1 . 1 6 6 TRP CD1 C 13 127.2572 . . . . . . . A 6 TRP CD1 . 30558 1 91 . 1 . 1 6 6 TRP CE3 C 13 120.8324 . . . . . . . A 6 TRP CE3 . 30558 1 92 . 1 . 1 6 6 TRP CZ2 C 13 114.7185 . . . . . . . A 6 TRP CZ2 . 30558 1 93 . 1 . 1 6 6 TRP CZ3 C 13 118.3595 . . . . . . . A 6 TRP CZ3 . 30558 1 94 . 1 . 1 6 6 TRP CH2 C 13 124.1484 . . . . . . . A 6 TRP CH2 . 30558 1 95 . 1 . 1 6 6 TRP N N 15 120.1857 . . . . . . . A 6 TRP N . 30558 1 96 . 1 . 1 6 6 TRP NE1 N 15 130.6645 . . . . . . . A 6 TRP NE1 . 30558 1 97 . 1 . 1 7 7 TRP H H 1 7.0617 . . . . . . . A 7 TRP H . 30558 1 98 . 1 . 1 7 7 TRP HA H 1 4.1735 . . . . . . . A 7 TRP HA . 30558 1 99 . 1 . 1 7 7 TRP HB2 H 1 2.9917 . . . . . . . A 7 TRP HB2 . 30558 1 100 . 1 . 1 7 7 TRP HB3 H 1 2.7308 . . . . . . . A 7 TRP HB3 . 30558 1 101 . 1 . 1 7 7 TRP HD1 H 1 6.7720 . . . . . . . A 7 TRP HD1 . 30558 1 102 . 1 . 1 7 7 TRP HE1 H 1 10.2595 . . . . . . . A 7 TRP HE1 . 30558 1 103 . 1 . 1 7 7 TRP HE3 H 1 7.2820 . . . . . . . A 7 TRP HE3 . 30558 1 104 . 1 . 1 7 7 TRP HZ2 H 1 7.3350 . . . . . . . A 7 TRP HZ2 . 30558 1 105 . 1 . 1 7 7 TRP HZ3 H 1 6.9310 . . . . . . . A 7 TRP HZ3 . 30558 1 106 . 1 . 1 7 7 TRP HH2 H 1 7.0970 . . . . . . . A 7 TRP HH2 . 30558 1 107 . 1 . 1 7 7 TRP CA C 13 58.0934 . . . . . . . A 7 TRP CA . 30558 1 108 . 1 . 1 7 7 TRP CB C 13 29.0669 . . . . . . . A 7 TRP CB . 30558 1 109 . 1 . 1 7 7 TRP CD1 C 13 126.9789 . . . . . . . A 7 TRP CD1 . 30558 1 110 . 1 . 1 7 7 TRP CE3 C 13 120.7532 . . . . . . . A 7 TRP CE3 . 30558 1 111 . 1 . 1 7 7 TRP CZ2 C 13 114.5301 . . . . . . . A 7 TRP CZ2 . 30558 1 112 . 1 . 1 7 7 TRP CZ3 C 13 121.7277 . . . . . . . A 7 TRP CZ3 . 30558 1 113 . 1 . 1 7 7 TRP CH2 C 13 124.3566 . . . . . . . A 7 TRP CH2 . 30558 1 114 . 1 . 1 7 7 TRP N N 15 119.5034 . . . . . . . A 7 TRP N . 30558 1 115 . 1 . 1 7 7 TRP NE1 N 15 130.1081 . . . . . . . A 7 TRP NE1 . 30558 1 116 . 1 . 1 8 8 LEU H H 1 7.1477 . . . . . . . A 8 LEU H . 30558 1 117 . 1 . 1 8 8 LEU HA H 1 4.0250 . . . . . . . A 8 LEU HA . 30558 1 118 . 1 . 1 8 8 LEU HB2 H 1 1.4598 . . . . . . . A 8 LEU HB2 . 30558 1 119 . 1 . 1 8 8 LEU HB3 H 1 1.4043 . . . . . . . A 8 LEU HB3 . 30558 1 120 . 1 . 1 8 8 LEU HG H 1 1.2879 . . . . . . . A 8 LEU HG . 30558 1 121 . 1 . 1 8 8 LEU HD11 H 1 0.7873 . . . . . . . A 8 LEU HD11 . 30558 1 122 . 1 . 1 8 8 LEU HD12 H 1 0.7873 . . . . . . . A 8 LEU HD12 . 30558 1 123 . 1 . 1 8 8 LEU HD13 H 1 0.7873 . . . . . . . A 8 LEU HD13 . 30558 1 124 . 1 . 1 8 8 LEU HD21 H 1 0.7527 . . . . . . . A 8 LEU HD21 . 30558 1 125 . 1 . 1 8 8 LEU HD22 H 1 0.7527 . . . . . . . A 8 LEU HD22 . 30558 1 126 . 1 . 1 8 8 LEU HD23 H 1 0.7527 . . . . . . . A 8 LEU HD23 . 30558 1 127 . 1 . 1 8 8 LEU CA C 13 55.1723 . . . . . . . A 8 LEU CA . 30558 1 128 . 1 . 1 8 8 LEU CB C 13 42.5530 . . . . . . . A 8 LEU CB . 30558 1 129 . 1 . 1 8 8 LEU CG C 13 27.1865 . . . . . . . A 8 LEU CG . 30558 1 130 . 1 . 1 8 8 LEU CD1 C 13 25.6538 . . . . . . . A 8 LEU CD1 . 30558 1 131 . 1 . 1 8 8 LEU CD2 C 13 23.7515 . . . . . . . A 8 LEU CD2 . 30558 1 132 . 1 . 1 8 8 LEU N N 15 120.0907 . . . . . . . A 8 LEU N . 30558 1 133 . 1 . 1 9 9 NH2 N N 15 104.4429 . . . . . . . A 9 NH2 N . 30558 1 134 . 1 . 1 9 9 NH2 HN1 H 1 7.0290 . . . . . . . A 9 NH2 HN1 . 30558 1 135 . 1 . 1 9 9 NH2 HN2 H 1 6.8710 . . . . . . . A 9 NH2 HN2 . 30558 1 stop_ save_