################################### # 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 30109 _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 $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 TOCSY' . . . 30109 1 2 '2D 1H-1H NOESY' . . . 30109 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 3 $software_3 . . 30109 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 2 2 GLY H H 1 8.5278 0.0000 . 1 . . . A 2 GLY H . 30109 1 2 . 1 1 2 2 GLY HA2 H 1 3.9180 0.0000 . 2 . . . A 2 GLY HA2 . 30109 1 3 . 1 1 3 3 ILE H H 1 7.6364 0.0000 . 1 . . . A 3 ILE H . 30109 1 4 . 1 1 3 3 ILE HA H 1 4.0572 0.0000 . 1 . . . A 3 ILE HA . 30109 1 5 . 1 1 3 3 ILE HB H 1 2.0151 0.0000 . 1 . . . A 3 ILE HB . 30109 1 6 . 1 1 3 3 ILE HG12 H 1 1.5970 0.0000 . 2 . . . A 3 ILE HG12 . 30109 1 7 . 1 1 3 3 ILE HG13 H 1 1.2875 0.0000 . 2 . . . A 3 ILE HG13 . 30109 1 8 . 1 1 3 3 ILE HG21 H 1 0.9800 0.0000 . 1 . . . A 3 ILE HG21 . 30109 1 9 . 1 1 3 3 ILE HG22 H 1 0.9800 0.0000 . 1 . . . A 3 ILE HG22 . 30109 1 10 . 1 1 3 3 ILE HG23 H 1 0.9800 0.0000 . 1 . . . A 3 ILE HG23 . 30109 1 11 . 1 1 3 3 ILE HD11 H 1 0.9361 0.0000 . 1 . . . A 3 ILE HD11 . 30109 1 12 . 1 1 3 3 ILE HD12 H 1 0.9361 0.0000 . 1 . . . A 3 ILE HD12 . 30109 1 13 . 1 1 3 3 ILE HD13 H 1 0.9361 0.0000 . 1 . . . A 3 ILE HD13 . 30109 1 14 . 1 1 4 4 ILE H H 1 7.5455 0.0000 . 1 . . . A 4 ILE H . 30109 1 15 . 1 1 4 4 ILE HA H 1 3.8814 0.0000 . 1 . . . A 4 ILE HA . 30109 1 16 . 1 1 4 4 ILE HB H 1 2.0172 0.0000 . 1 . . . A 4 ILE HB . 30109 1 17 . 1 1 4 4 ILE HG12 H 1 1.6284 0.0000 . 2 . . . A 4 ILE HG12 . 30109 1 18 . 1 1 4 4 ILE HG13 H 1 1.3372 0.0000 . 2 . . . A 4 ILE HG13 . 30109 1 19 . 1 1 4 4 ILE HG21 H 1 0.9811 0.0000 . 1 . . . A 4 ILE HG21 . 30109 1 20 . 1 1 4 4 ILE HG22 H 1 0.9811 0.0000 . 1 . . . A 4 ILE HG22 . 30109 1 21 . 1 1 4 4 ILE HG23 H 1 0.9811 0.0000 . 1 . . . A 4 ILE HG23 . 30109 1 22 . 1 1 4 4 ILE HD11 H 1 0.9079 0.0000 . 1 . . . A 4 ILE HD11 . 30109 1 23 . 1 1 4 4 ILE HD12 H 1 0.9079 0.0000 . 1 . . . A 4 ILE HD12 . 30109 1 24 . 1 1 4 4 ILE HD13 H 1 0.9079 0.0000 . 1 . . . A 4 ILE HD13 . 30109 1 25 . 1 1 5 5 ALA H H 1 8.0370 0.0000 . 1 . . . A 5 ALA H . 30109 1 26 . 1 1 5 5 ALA HA H 1 4.0666 0.0000 . 1 . . . A 5 ALA HA . 30109 1 27 . 1 1 5 5 ALA HB1 H 1 1.4836 0.0000 . 1 . . . A 5 ALA HB1 . 30109 1 28 . 1 1 5 5 ALA HB2 H 1 1.4836 0.0000 . 1 . . . A 5 ALA HB2 . 30109 1 29 . 1 1 5 5 ALA HB3 H 1 1.4836 0.0000 . 1 . . . A 5 ALA HB3 . 30109 1 30 . 1 1 6 6 GLY H H 1 7.7944 0.0000 . 1 . . . A 6 GLY H . 30109 1 31 . 1 1 6 6 GLY HA2 H 1 3.9009 0.0000 . 2 . . . A 6 GLY HA2 . 30109 1 32 . 1 1 7 7 ILE H H 1 7.9582 0.0000 . 1 . . . A 7 ILE H . 30109 1 33 . 1 1 7 7 ILE HA H 1 3.8409 0.0000 . 1 . . . A 7 ILE HA . 30109 1 34 . 1 1 7 7 ILE HB H 1 2.0796 0.0000 . 1 . . . A 7 ILE HB . 30109 1 35 . 1 1 7 7 ILE HG12 H 1 1.8076 0.0000 . 2 . . . A 7 ILE HG12 . 30109 1 36 . 1 1 7 7 ILE HG13 H 1 1.1706 0.0000 . 2 . . . A 7 ILE HG13 . 30109 1 37 . 1 1 7 7 ILE HG21 H 1 0.9721 0.0000 . 1 . . . A 7 ILE HG21 . 30109 1 38 . 1 1 7 7 ILE HG22 H 1 0.9721 0.0000 . 1 . . . A 7 ILE HG22 . 30109 1 39 . 1 1 7 7 ILE HG23 H 1 0.9721 0.0000 . 1 . . . A 7 ILE HG23 . 30109 1 40 . 1 1 7 7 ILE HD11 H 1 0.8837 0.0000 . 1 . . . A 7 ILE HD11 . 30109 1 41 . 1 1 7 7 ILE HD12 H 1 0.8837 0.0000 . 1 . . . A 7 ILE HD12 . 30109 1 42 . 1 1 7 7 ILE HD13 H 1 0.8837 0.0000 . 1 . . . A 7 ILE HD13 . 30109 1 43 . 1 1 8 8 ILE H H 1 8.2937 0.0000 . 1 . . . A 8 ILE H . 30109 1 44 . 1 1 8 8 ILE HA H 1 3.7224 0.0000 . 1 . . . A 8 ILE HA . 30109 1 45 . 1 1 8 8 ILE HB H 1 1.9969 0.0000 . 1 . . . A 8 ILE HB . 30109 1 46 . 1 1 8 8 ILE HG12 H 1 1.7613 0.0000 . 2 . . . A 8 ILE HG12 . 30109 1 47 . 1 1 8 8 ILE HG13 H 1 1.2712 0.0000 . 2 . . . A 8 ILE HG13 . 30109 1 48 . 1 1 8 8 ILE HG21 H 1 0.9528 0.0000 . 1 . . . A 8 ILE HG21 . 30109 1 49 . 1 1 8 8 ILE HG22 H 1 0.9528 0.0000 . 1 . . . A 8 ILE HG22 . 30109 1 50 . 1 1 8 8 ILE HG23 H 1 0.9528 0.0000 . 1 . . . A 8 ILE HG23 . 30109 1 51 . 1 1 8 8 ILE HD11 H 1 0.8504 0.0000 . 1 . . . A 8 ILE HD11 . 30109 1 52 . 1 1 8 8 ILE HD12 H 1 0.8504 0.0000 . 1 . . . A 8 ILE HD12 . 30109 1 53 . 1 1 8 8 ILE HD13 H 1 0.8504 0.0000 . 1 . . . A 8 ILE HD13 . 30109 1 54 . 1 1 9 9 LYS H H 1 7.7744 0.0000 . 1 . . . A 9 LYS H . 30109 1 55 . 1 1 9 9 LYS HA H 1 3.9859 0.0000 . 1 . . . A 9 LYS HA . 30109 1 56 . 1 1 9 9 LYS HB2 H 1 2.0582 0.0000 . 2 . . . A 9 LYS HB2 . 30109 1 57 . 1 1 9 9 LYS HG2 H 1 1.6703 0.0000 . 2 . . . A 9 LYS HG2 . 30109 1 58 . 1 1 9 9 LYS HG3 H 1 1.4614 0.0000 . 2 . . . A 9 LYS HG3 . 30109 1 59 . 1 1 9 9 LYS HD2 H 1 1.7526 0.0000 . 2 . . . A 9 LYS HD2 . 30109 1 60 . 1 1 9 9 LYS HE2 H 1 3.0021 0.0000 . 2 . . . A 9 LYS HE2 . 30109 1 61 . 1 1 10 10 VAL H H 1 7.8562 0.0000 . 1 . . . A 10 VAL H . 30109 1 62 . 1 1 10 10 VAL HA H 1 3.6601 0.0000 . 1 . . . A 10 VAL HA . 30109 1 63 . 1 1 10 10 VAL HB H 1 2.4386 0.0000 . 1 . . . A 10 VAL HB . 30109 1 64 . 1 1 10 10 VAL HG11 H 1 1.1260 0.0000 . 2 . . . A 10 VAL HG11 . 30109 1 65 . 1 1 10 10 VAL HG12 H 1 1.1260 0.0000 . 2 . . . A 10 VAL HG12 . 30109 1 66 . 1 1 10 10 VAL HG13 H 1 1.1260 0.0000 . 2 . . . A 10 VAL HG13 . 30109 1 67 . 1 1 10 10 VAL HG21 H 1 0.9756 0.0000 . 2 . . . A 10 VAL HG21 . 30109 1 68 . 1 1 10 10 VAL HG22 H 1 0.9756 0.0000 . 2 . . . A 10 VAL HG22 . 30109 1 69 . 1 1 10 10 VAL HG23 H 1 0.9756 0.0000 . 2 . . . A 10 VAL HG23 . 30109 1 70 . 1 1 11 11 ILE H H 1 8.5968 0.0000 . 1 . . . A 11 ILE H . 30109 1 71 . 1 1 11 11 ILE HA H 1 3.7007 0.0000 . 1 . . . A 11 ILE HA . 30109 1 72 . 1 1 11 11 ILE HB H 1 2.0104 0.0000 . 1 . . . A 11 ILE HB . 30109 1 73 . 1 1 11 11 ILE HG12 H 1 1.8078 0.0000 . 2 . . . A 11 ILE HG12 . 30109 1 74 . 1 1 11 11 ILE HG13 H 1 1.2199 0.0000 . 2 . . . A 11 ILE HG13 . 30109 1 75 . 1 1 11 11 ILE HG21 H 1 0.9586 0.0000 . 1 . . . A 11 ILE HG21 . 30109 1 76 . 1 1 11 11 ILE HG22 H 1 0.9586 0.0000 . 1 . . . A 11 ILE HG22 . 30109 1 77 . 1 1 11 11 ILE HG23 H 1 0.9586 0.0000 . 1 . . . A 11 ILE HG23 . 30109 1 78 . 1 1 11 11 ILE HD11 H 1 0.8404 0.0000 . 1 . . . A 11 ILE HD11 . 30109 1 79 . 1 1 11 11 ILE HD12 H 1 0.8404 0.0000 . 1 . . . A 11 ILE HD12 . 30109 1 80 . 1 1 11 11 ILE HD13 H 1 0.8404 0.0000 . 1 . . . A 11 ILE HD13 . 30109 1 81 . 1 1 12 12 LYS H H 1 8.8652 0.0000 . 1 . . . A 12 LYS H . 30109 1 82 . 1 1 12 12 LYS HA H 1 3.9569 0.0000 . 1 . . . A 12 LYS HA . 30109 1 83 . 1 1 12 12 LYS HB2 H 1 1.9778 0.0000 . 2 . . . A 12 LYS HB2 . 30109 1 84 . 1 1 12 12 LYS HB3 H 1 1.8995 0.0000 . 2 . . . A 12 LYS HB3 . 30109 1 85 . 1 1 12 12 LYS HG2 H 1 1.4303 0.0000 . 2 . . . A 12 LYS HG2 . 30109 1 86 . 1 1 12 12 LYS HD2 H 1 1.7002 0.0000 . 2 . . . A 12 LYS HD2 . 30109 1 87 . 1 1 12 12 LYS HE2 H 1 2.9527 0.0000 . 2 . . . A 12 LYS HE2 . 30109 1 88 . 1 1 13 13 SER H H 1 7.9213 0.0000 . 1 . . . A 13 SER H . 30109 1 89 . 1 1 13 13 SER HA H 1 4.2846 0.0000 . 1 . . . A 13 SER HA . 30109 1 90 . 1 1 13 13 SER HB2 H 1 4.2353 0.0000 . 2 . . . A 13 SER HB2 . 30109 1 91 . 1 1 13 13 SER HB3 H 1 4.0062 0.0000 . 2 . . . A 13 SER HB3 . 30109 1 92 . 1 1 14 14 LEU H H 1 8.4170 0.0000 . 1 . . . A 14 LEU H . 30109 1 93 . 1 1 14 14 LEU HA H 1 4.1137 0.0000 . 1 . . . A 14 LEU HA . 30109 1 94 . 1 1 14 14 LEU HB2 H 1 2.0833 0.0000 . 2 . . . A 14 LEU HB2 . 30109 1 95 . 1 1 14 14 LEU HB3 H 1 1.5502 0.0000 . 2 . . . A 14 LEU HB3 . 30109 1 96 . 1 1 14 14 LEU HG H 1 1.8731 0.0000 . 1 . . . A 14 LEU HG . 30109 1 97 . 1 1 14 14 LEU HD11 H 1 0.8844 0.0000 . 2 . . . A 14 LEU HD11 . 30109 1 98 . 1 1 14 14 LEU HD12 H 1 0.8844 0.0000 . 2 . . . A 14 LEU HD12 . 30109 1 99 . 1 1 14 14 LEU HD13 H 1 0.8844 0.0000 . 2 . . . A 14 LEU HD13 . 30109 1 100 . 1 1 15 15 ILE H H 1 8.6136 0.0000 . 1 . . . A 15 ILE H . 30109 1 101 . 1 1 15 15 ILE HA H 1 3.7726 0.0000 . 1 . . . A 15 ILE HA . 30109 1 102 . 1 1 15 15 ILE HB H 1 2.0079 0.0000 . 1 . . . A 15 ILE HB . 30109 1 103 . 1 1 15 15 ILE HG12 H 1 1.8842 0.0000 . 2 . . . A 15 ILE HG12 . 30109 1 104 . 1 1 15 15 ILE HG13 H 1 1.2067 0.0000 . 2 . . . A 15 ILE HG13 . 30109 1 105 . 1 1 15 15 ILE HG21 H 1 0.9639 0.0000 . 1 . . . A 15 ILE HG21 . 30109 1 106 . 1 1 15 15 ILE HG22 H 1 0.9639 0.0000 . 1 . . . A 15 ILE HG22 . 30109 1 107 . 1 1 15 15 ILE HG23 H 1 0.9639 0.0000 . 1 . . . A 15 ILE HG23 . 30109 1 108 . 1 1 15 15 ILE HD11 H 1 0.8624 0.0000 . 1 . . . A 15 ILE HD11 . 30109 1 109 . 1 1 15 15 ILE HD12 H 1 0.8624 0.0000 . 1 . . . A 15 ILE HD12 . 30109 1 110 . 1 1 15 15 ILE HD13 H 1 0.8624 0.0000 . 1 . . . A 15 ILE HD13 . 30109 1 111 . 1 1 16 16 GLU H H 1 8.3517 0.0000 . 1 . . . A 16 GLU H . 30109 1 112 . 1 1 16 16 GLU HA H 1 4.0846 0.0000 . 1 . . . A 16 GLU HA . 30109 1 113 . 1 1 16 16 GLU HB2 H 1 2.3104 0.0000 . 2 . . . A 16 GLU HB2 . 30109 1 114 . 1 1 16 16 GLU HB3 H 1 2.2117 0.0000 . 2 . . . A 16 GLU HB3 . 30109 1 115 . 1 1 16 16 GLU HG2 H 1 2.6521 0.0000 . 2 . . . A 16 GLU HG2 . 30109 1 116 . 1 1 16 16 GLU HG3 H 1 2.5043 0.0000 . 2 . . . A 16 GLU HG3 . 30109 1 117 . 1 1 17 17 GLN H H 1 8.0511 0.0000 . 1 . . . A 17 GLN H . 30109 1 118 . 1 1 17 17 GLN HA H 1 4.1000 0.0000 . 1 . . . A 17 GLN HA . 30109 1 119 . 1 1 17 17 GLN HB2 H 1 2.3022 0.0000 . 2 . . . A 17 GLN HB2 . 30109 1 120 . 1 1 17 17 GLN HB3 H 1 2.1830 0.0000 . 2 . . . A 17 GLN HB3 . 30109 1 121 . 1 1 17 17 GLN HG2 H 1 2.0893 0.0000 . 2 . . . A 17 GLN HG2 . 30109 1 122 . 1 1 18 18 PHE H H 1 8.4203 0.0000 . 1 . . . A 18 PHE H . 30109 1 123 . 1 1 18 18 PHE HA H 1 4.6530 0.0000 . 1 . . . A 18 PHE HA . 30109 1 124 . 1 1 18 18 PHE HB2 H 1 3.3097 0.0000 . 2 . . . A 18 PHE HB2 . 30109 1 125 . 1 1 18 18 PHE HB3 H 1 3.1871 0.0000 . 2 . . . A 18 PHE HB3 . 30109 1 126 . 1 1 18 18 PHE HD1 H 1 7.3320 0.0000 . 3 . . . A 18 PHE HD1 . 30109 1 127 . 1 1 18 18 PHE HD2 H 1 7.3320 0.0000 . 3 . . . A 18 PHE HD2 . 30109 1 128 . 1 1 19 19 THR H H 1 8.1033 0.0000 . 1 . . . A 19 THR H . 30109 1 129 . 1 1 19 19 THR HA H 1 4.4816 0.0000 . 1 . . . A 19 THR HA . 30109 1 130 . 1 1 19 19 THR HB H 1 4.3790 0.0000 . 1 . . . A 19 THR HB . 30109 1 131 . 1 1 19 19 THR HG21 H 1 1.3809 0.0000 . 1 . . . A 19 THR HG21 . 30109 1 132 . 1 1 19 19 THR HG22 H 1 1.3809 0.0000 . 1 . . . A 19 THR HG22 . 30109 1 133 . 1 1 19 19 THR HG23 H 1 1.3809 0.0000 . 1 . . . A 19 THR HG23 . 30109 1 134 . 1 1 20 20 GLY H H 1 8.0886 0.0000 . 1 . . . A 20 GLY H . 30109 1 135 . 1 1 20 20 GLY HA2 H 1 4.0992 0.0000 . 2 . . . A 20 GLY HA2 . 30109 1 136 . 1 1 20 20 GLY HA3 H 1 4.0155 0.0000 . 2 . . . A 20 GLY HA3 . 30109 1 137 . 1 1 21 21 LYS H H 1 7.9560 0.0000 . 1 . . . A 21 LYS H . 30109 1 138 . 1 1 21 21 LYS HA H 1 4.5195 0.0000 . 1 . . . A 21 LYS HA . 30109 1 139 . 1 1 21 21 LYS HB2 H 1 1.8097 0.0000 . 2 . . . A 21 LYS HB2 . 30109 1 140 . 1 1 21 21 LYS HG2 H 1 1.9690 0.0000 . 2 . . . A 21 LYS HG2 . 30109 1 141 . 1 1 21 21 LYS HG3 H 1 1.4701 0.0000 . 2 . . . A 21 LYS HG3 . 30109 1 142 . 1 1 21 21 LYS HD2 H 1 1.7092 0.0000 . 2 . . . A 21 LYS HD2 . 30109 1 143 . 1 1 21 21 LYS HE2 H 1 3.0379 0.0000 . 2 . . . A 21 LYS HE2 . 30109 1 stop_ save_