################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7282 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 7282 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 SER H H 1 8.483 0.01 . 1 . . . . 17 SER H . 7282 1 2 . 1 1 1 1 SER HA H 1 4.381 0.01 . 1 . . . . 17 SER HA . 7282 1 3 . 1 1 1 1 SER HB2 H 1 4.031 0.01 . 2 . . . . 17 SER HB2 . 7282 1 4 . 1 1 1 1 SER HB3 H 1 3.877 0.01 . 2 . . . . 17 SER HB3 . 7282 1 5 . 1 1 1 1 SER CA C 13 58.941 0.1 . 1 . . . . 17 SER CA . 7282 1 6 . 1 1 1 1 SER CB C 13 63.905 0.1 . 1 . . . . 17 SER CB . 7282 1 7 . 1 1 2 2 ALA H H 1 8.855 0.01 . 1 . . . . 18 ALA H . 7282 1 8 . 1 1 2 2 ALA HA H 1 4.220 0.01 . 1 . . . . 18 ALA HA . 7282 1 9 . 1 1 2 2 ALA HB1 H 1 1.404 0.01 . 1 . . . . 18 ALA HB . 7282 1 10 . 1 1 2 2 ALA HB2 H 1 1.404 0.01 . 1 . . . . 18 ALA HB . 7282 1 11 . 1 1 2 2 ALA HB3 H 1 1.404 0.01 . 1 . . . . 18 ALA HB . 7282 1 12 . 1 1 2 2 ALA CA C 13 54.450 0.1 . 1 . . . . 18 ALA CA . 7282 1 13 . 1 1 3 3 ALA H H 1 8.407 0.01 . 1 . . . . 19 ALA H . 7282 1 14 . 1 1 3 3 ALA HA H 1 4.204 0.01 . 1 . . . . 19 ALA HA . 7282 1 15 . 1 1 3 3 ALA HB1 H 1 1.400 0.01 . 1 . . . . 19 ALA HB . 7282 1 16 . 1 1 3 3 ALA HB2 H 1 1.400 0.01 . 1 . . . . 19 ALA HB . 7282 1 17 . 1 1 3 3 ALA HB3 H 1 1.400 0.01 . 1 . . . . 19 ALA HB . 7282 1 18 . 1 1 3 3 ALA CA C 13 54.420 0.1 . 1 . . . . 19 ALA CA . 7282 1 19 . 1 1 4 4 GLU H H 1 8.106 0.01 . 1 . . . . 20 GLU H . 7282 1 20 . 1 1 4 4 GLU HA H 1 4.084 0.01 . 1 . . . . 20 GLU HA . 7282 1 21 . 1 1 4 4 GLU HB2 H 1 2.069 0.01 . 2 . . . . 20 GLU HB2 . 7282 1 22 . 1 1 4 4 GLU HB3 H 1 2.024 0.01 . 2 . . . . 20 GLU HB3 . 7282 1 23 . 1 1 4 4 GLU HG2 H 1 2.291 0.01 . 2 . . . . 20 GLU HG2 . 7282 1 24 . 1 1 4 4 GLU HG3 H 1 2.218 0.01 . 2 . . . . 20 GLU HG3 . 7282 1 25 . 1 1 4 4 GLU CA C 13 57.731 0.1 . 1 . . . . 20 GLU CA . 7282 1 26 . 1 1 4 4 GLU CB C 13 32.631 0.1 . 1 . . . . 20 GLU CB . 7282 1 27 . 1 1 4 4 GLU CG C 13 33.398 0.1 . 1 . . . . 20 GLU CG . 7282 1 28 . 1 1 5 5 ALA H H 1 8.160 0.01 . 1 . . . . 21 ALA H . 7282 1 29 . 1 1 5 5 ALA HA H 1 4.105 0.01 . 1 . . . . 21 ALA HA . 7282 1 30 . 1 1 5 5 ALA HB1 H 1 1.434 0.01 . 1 . . . . 21 ALA HB . 7282 1 31 . 1 1 5 5 ALA HB2 H 1 1.434 0.01 . 1 . . . . 21 ALA HB . 7282 1 32 . 1 1 5 5 ALA HB3 H 1 1.434 0.01 . 1 . . . . 21 ALA HB . 7282 1 33 . 1 1 5 5 ALA CA C 13 54.420 0.1 . 1 . . . . 21 ALA CA . 7282 1 34 . 1 1 6 6 TYR H H 1 8.186 0.01 . 1 . . . . 22 TYR H . 7282 1 35 . 1 1 6 6 TYR HA H 1 4.198 0.01 . 1 . . . . 22 TYR HA . 7282 1 36 . 1 1 6 6 TYR HB2 H 1 3.101 0.01 . 2 . . . . 22 TYR HB2 . 7282 1 37 . 1 1 6 6 TYR HB3 H 1 3.068 0.01 . 2 . . . . 22 TYR HB3 . 7282 1 38 . 1 1 6 6 TYR HD1 H 1 7.097 0.01 . 1 . . . . 22 TYR HD1 . 7282 1 39 . 1 1 6 6 TYR HD2 H 1 7.097 0.01 . 1 . . . . 22 TYR HD2 . 7282 1 40 . 1 1 6 6 TYR HE1 H 1 6.756 0.01 . 1 . . . . 22 TYR HE1 . 7282 1 41 . 1 1 6 6 TYR HE2 H 1 6.756 0.01 . 1 . . . . 22 TYR HE2 . 7282 1 42 . 1 1 6 6 TYR CA C 13 60.493 0.1 . 1 . . . . 22 TYR CA . 7282 1 43 . 1 1 6 6 TYR CB C 13 38.317 0.1 . 1 . . . . 22 TYR CB . 7282 1 44 . 1 1 7 7 ALA H H 1 7.995 0.01 . 1 . . . . 23 ALA H . 7282 1 45 . 1 1 7 7 ALA HA H 1 3.964 0.01 . 1 . . . . 23 ALA HA . 7282 1 46 . 1 1 7 7 ALA HB1 H 1 1.457 0.01 . 1 . . . . 23 ALA HB . 7282 1 47 . 1 1 7 7 ALA HB2 H 1 1.457 0.01 . 1 . . . . 23 ALA HB . 7282 1 48 . 1 1 7 7 ALA HB3 H 1 1.457 0.01 . 1 . . . . 23 ALA HB . 7282 1 49 . 1 1 7 7 ALA CA C 13 54.428 0.1 . 1 . . . . 23 ALA CA . 7282 1 50 . 1 1 8 8 LYS H H 1 7.979 0.01 . 1 . . . . 24 LYS H . 7282 1 51 . 1 1 8 8 LYS HA H 1 4.076 0.01 . 1 . . . . 24 LYS HA . 7282 1 52 . 1 1 8 8 LYS HB2 H 1 1.833 0.01 . 2 . . . . 24 LYS HB2 . 7282 1 53 . 1 1 8 8 LYS HB3 H 1 1.622 0.01 . 2 . . . . 24 LYS HB3 . 7282 1 54 . 1 1 8 8 LYS HG2 H 1 1.341 0.01 . 1 . . . . 24 LYS HG2 . 7282 1 55 . 1 1 8 8 LYS HG3 H 1 1.341 0.01 . 1 . . . . 24 LYS HG3 . 7282 1 56 . 1 1 8 8 LYS HD2 H 1 1.495 0.01 . 1 . . . . 24 LYS HD2 . 7282 1 57 . 1 1 8 8 LYS HD3 H 1 1.495 0.01 . 1 . . . . 24 LYS HD3 . 7282 1 58 . 1 1 8 8 LYS HE2 H 1 2.915 0.01 . 1 . . . . 24 LYS HE2 . 7282 1 59 . 1 1 8 8 LYS HE3 H 1 2.915 0.01 . 1 . . . . 24 LYS HE3 . 7282 1 60 . 1 1 8 8 LYS CA C 13 58.513 0.1 . 1 . . . . 24 LYS CA . 7282 1 61 . 1 1 8 8 LYS CB C 13 37.346 0.1 . 1 . . . . 24 LYS CB . 7282 1 62 . 1 1 8 8 LYS CE C 13 42.074 0.1 . 1 . . . . 24 LYS CE . 7282 1 63 . 1 1 9 9 ARG H H 1 7.842 0.01 . 1 . . . . 25 ARG H . 7282 1 64 . 1 1 9 9 ARG HA H 1 4.088 0.01 . 1 . . . . 25 ARG HA . 7282 1 65 . 1 1 9 9 ARG HB2 H 1 1.859 0.01 . 2 . . . . 25 ARG HB2 . 7282 1 66 . 1 1 9 9 ARG HB3 H 1 1.824 0.01 . 2 . . . . 25 ARG HB3 . 7282 1 67 . 1 1 9 9 ARG HG2 H 1 1.689 0.01 . 2 . . . . 25 ARG HG2 . 7282 1 68 . 1 1 9 9 ARG HG3 H 1 1.557 0.01 . 2 . . . . 25 ARG HG3 . 7282 1 69 . 1 1 9 9 ARG HD2 H 1 3.147 0.01 . 1 . . . . 25 ARG HD2 . 7282 1 70 . 1 1 9 9 ARG HD3 H 1 3.147 0.01 . 1 . . . . 25 ARG HD3 . 7282 1 71 . 1 1 9 9 ARG HE H 1 7.304 0.01 . 1 . . . . 25 ARG HE . 7282 1 72 . 1 1 9 9 ARG CA C 13 58.688 0.1 . 1 . . . . 25 ARG CA . 7282 1 73 . 1 1 9 9 ARG CB C 13 33.398 0.1 . 1 . . . . 25 ARG CB . 7282 1 74 . 1 1 9 9 ARG CD C 13 43.568 0.1 . 1 . . . . 25 ARG CD . 7282 1 75 . 1 1 10 10 ILE H H 1 7.969 0.01 . 1 . . . . 26 ILE H . 7282 1 76 . 1 1 10 10 ILE HA H 1 3.789 0.01 . 1 . . . . 26 ILE HA . 7282 1 77 . 1 1 10 10 ILE HB H 1 1.793 0.01 . 1 . . . . 26 ILE HB . 7282 1 78 . 1 1 10 10 ILE HG12 H 1 1.183 0.01 . 2 . . . . 26 ILE HG12 . 7282 1 79 . 1 1 10 10 ILE HG13 H 1 1.019 0.01 . 2 . . . . 26 ILE HG13 . 7282 1 80 . 1 1 10 10 ILE HG21 H 1 0.777 0.01 . 1 . . . . 26 ILE HG2 . 7282 1 81 . 1 1 10 10 ILE HG22 H 1 0.777 0.01 . 1 . . . . 26 ILE HG2 . 7282 1 82 . 1 1 10 10 ILE HG23 H 1 0.777 0.01 . 1 . . . . 26 ILE HG2 . 7282 1 83 . 1 1 10 10 ILE HD11 H 1 0.598 0.01 . 1 . . . . 26 ILE HD1 . 7282 1 84 . 1 1 10 10 ILE HD12 H 1 0.598 0.01 . 1 . . . . 26 ILE HD1 . 7282 1 85 . 1 1 10 10 ILE HD13 H 1 0.598 0.01 . 1 . . . . 26 ILE HD1 . 7282 1 86 . 1 1 10 10 ILE CA C 13 62.620 0.1 . 1 . . . . 26 ILE CA . 7282 1 87 . 1 1 10 10 ILE CB C 13 30.165 0.1 . 1 . . . . 26 ILE CB . 7282 1 88 . 1 1 10 10 ILE CD1 C 13 11.753 0.1 . 1 . . . . 26 ILE CD1 . 7282 1 89 . 1 1 11 11 ALA H H 1 7.955 0.01 . 1 . . . . 27 ALA H . 7282 1 90 . 1 1 11 11 ALA HA H 1 4.104 0.01 . 1 . . . . 27 ALA HA . 7282 1 91 . 1 1 11 11 ALA HB1 H 1 1.428 0.01 . 1 . . . . 27 ALA HB . 7282 1 92 . 1 1 11 11 ALA HB2 H 1 1.428 0.01 . 1 . . . . 27 ALA HB . 7282 1 93 . 1 1 11 11 ALA HB3 H 1 1.428 0.01 . 1 . . . . 27 ALA HB . 7282 1 94 . 1 1 11 11 ALA CA C 13 54.287 0.1 . 1 . . . . 27 ALA CA . 7282 1 95 . 1 1 12 12 GLU H H 1 8.283 0.01 . 1 . . . . 28 GLU H . 7282 1 96 . 1 1 12 12 GLU HA H 1 4.029 0.01 . 1 . . . . 28 GLU HA . 7282 1 97 . 1 1 12 12 GLU HB2 H 1 2.040 0.01 . 2 . . . . 28 GLU HB2 . 7282 1 98 . 1 1 12 12 GLU HB3 H 1 1.978 0.01 . 2 . . . . 28 GLU HB3 . 7282 1 99 . 1 1 12 12 GLU HG2 H 1 2.412 0.01 . 2 . . . . 28 GLU HG2 . 7282 1 100 . 1 1 12 12 GLU HG3 H 1 2.207 0.01 . 2 . . . . 28 GLU HG3 . 7282 1 101 . 1 1 12 12 GLU CA C 13 57.405 0.1 . 1 . . . . 28 GLU CA . 7282 1 102 . 1 1 12 12 GLU CB C 13 32.746 0.1 . 1 . . . . 28 GLU CB . 7282 1 103 . 1 1 12 12 GLU CG C 13 33.513 0.1 . 1 . . . . 28 GLU CG . 7282 1 104 . 1 1 13 13 ALA H H 1 7.862 0.01 . 1 . . . . 29 ALA H . 7282 1 105 . 1 1 13 13 ALA HA H 1 4.160 0.01 . 1 . . . . 29 ALA HA . 7282 1 106 . 1 1 13 13 ALA HB1 H 1 1.423 0.01 . 1 . . . . 29 ALA HB . 7282 1 107 . 1 1 13 13 ALA HB2 H 1 1.423 0.01 . 1 . . . . 29 ALA HB . 7282 1 108 . 1 1 13 13 ALA HB3 H 1 1.423 0.01 . 1 . . . . 29 ALA HB . 7282 1 109 . 1 1 13 13 ALA C C 13 60.660 0.1 . 1 . . . . 29 ALA C . 7282 1 110 . 1 1 13 13 ALA CA C 13 53.651 0.1 . 1 . . . . 29 ALA CA . 7282 1 111 . 1 1 14 14 MET H H 1 8.040 0.01 . 1 . . . . 30 MET H . 7282 1 112 . 1 1 14 14 MET HA H 1 4.266 0.01 . 1 . . . . 30 MET HA . 7282 1 113 . 1 1 14 14 MET HB2 H 1 2.070 0.01 . 1 . . . . 30 MET HB2 . 7282 1 114 . 1 1 14 14 MET HB3 H 1 2.070 0.01 . 1 . . . . 30 MET HB3 . 7282 1 115 . 1 1 14 14 MET HG2 H 1 2.650 0.01 . 2 . . . . 30 MET HG2 . 7282 1 116 . 1 1 14 14 MET HG3 H 1 2.560 0.01 . 2 . . . . 30 MET HG3 . 7282 1 117 . 1 1 14 14 MET CA C 13 56.234 0.1 . 1 . . . . 30 MET CA . 7282 1 118 . 1 1 14 14 MET CB C 13 28.363 0.1 . 1 . . . . 30 MET CB . 7282 1 119 . 1 1 14 14 MET CG C 13 31.961 0.1 . 1 . . . . 30 MET CG . 7282 1 120 . 1 1 15 15 ALA H H 1 7.902 0.01 . 1 . . . . 31 ALA H . 7282 1 121 . 1 1 15 15 ALA HA H 1 4.202 0.01 . 1 . . . . 31 ALA HA . 7282 1 122 . 1 1 15 15 ALA HB1 H 1 1.402 0.01 . 1 . . . . 31 ALA HB . 7282 1 123 . 1 1 15 15 ALA HB2 H 1 1.402 0.01 . 1 . . . . 31 ALA HB . 7282 1 124 . 1 1 15 15 ALA HB3 H 1 1.402 0.01 . 1 . . . . 31 ALA HB . 7282 1 125 . 1 1 15 15 ALA CA C 13 53.047 0.1 . 1 . . . . 31 ALA CA . 7282 1 126 . 1 1 16 16 LYS H H 1 8.020 0.01 . 1 . . . . 32 LYS H . 7282 1 127 . 1 1 16 16 LYS HA H 1 4.208 0.01 . 1 . . . . 32 LYS HA . 7282 1 128 . 1 1 16 16 LYS HB2 H 1 1.859 0.01 . 2 . . . . 32 LYS HB2 . 7282 1 129 . 1 1 16 16 LYS HB3 H 1 1.786 0.01 . 2 . . . . 32 LYS HB3 . 7282 1 130 . 1 1 16 16 LYS HG2 H 1 1.490 0.01 . 2 . . . . 32 LYS HG2 . 7282 1 131 . 1 1 16 16 LYS HG3 H 1 1.419 0.01 . 2 . . . . 32 LYS HG3 . 7282 1 132 . 1 1 16 16 LYS HD2 H 1 1.630 0.01 . 1 . . . . 32 LYS HD2 . 7282 1 133 . 1 1 16 16 LYS HD3 H 1 1.630 0.01 . 1 . . . . 32 LYS HD3 . 7282 1 134 . 1 1 16 16 LYS CA C 13 56.759 0.1 . 1 . . . . 32 LYS CA . 7282 1 135 . 1 1 16 16 LYS CB C 13 32.593 0.1 . 1 . . . . 32 LYS CB . 7282 1 136 . 1 1 16 16 LYS CE C 13 41.920 0.1 . 1 . . . . 32 LYS CE . 7282 1 137 . 1 1 17 17 GLY H H 1 8.205 0.01 . 1 . . . . 33 GLY H . 7282 1 138 . 1 1 17 17 GLY HA2 H 1 3.873 0.01 . 1 . . . . 33 GLY HA2 . 7282 1 139 . 1 1 17 17 GLY HA3 H 1 3.873 0.01 . 1 . . . . 33 GLY HA3 . 7282 1 140 . 1 1 17 17 GLY CA C 13 44.948 0.1 . 1 . . . . 33 GLY CA . 7282 1 stop_ save_