################################### # 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 15799 _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' . . . 15799 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 ASP HA H 1 4.345 . . 1 . . . . 32 D HA . 15799 1 2 . 1 1 1 1 ASP HB2 H 1 2.940 . . 2 . . . . 32 D HB2 . 15799 1 3 . 1 1 1 1 ASP HB3 H 1 2.890 . . 2 . . . . 32 D HB3 . 15799 1 4 . 1 1 2 2 LYS H H 1 8.943 . . 1 . . . . 33 K HN . 15799 1 5 . 1 1 2 2 LYS HA H 1 4.329 . . 1 . . . . 33 K HA . 15799 1 6 . 1 1 2 2 LYS HB2 H 1 1.852 . . . . . . . 33 K HB* . 15799 1 7 . 1 1 2 2 LYS HB3 H 1 1.852 . . . . . . . 33 K HB* . 15799 1 8 . 1 1 2 2 LYS HD2 H 1 1.741 . . . . . . . 33 K HD* . 15799 1 9 . 1 1 2 2 LYS HD3 H 1 1.741 . . . . . . . 33 K HD* . 15799 1 10 . 1 1 2 2 LYS HE2 H 1 3.037 . . . . . . . 33 K HE* . 15799 1 11 . 1 1 2 2 LYS HE3 H 1 3.037 . . . . . . . 33 K HE* . 15799 1 12 . 1 1 2 2 LYS HG2 H 1 1.494 . . . . . . . 33 K HG* . 15799 1 13 . 1 1 2 2 LYS HG3 H 1 1.494 . . . . . . . 33 K HG* . 15799 1 14 . 1 1 2 2 LYS HZ1 H 1 7.724 . . . . . . . 33 K HZ* . 15799 1 15 . 1 1 2 2 LYS HZ2 H 1 7.724 . . . . . . . 33 K HZ* . 15799 1 16 . 1 1 2 2 LYS HZ3 H 1 7.724 . . . . . . . 33 K HZ* . 15799 1 17 . 1 1 3 3 GLU H H 1 8.549 . . 1 . . . . 34 E HN . 15799 1 18 . 1 1 3 3 GLU HA H 1 4.352 . . 1 . . . . 34 E HA . 15799 1 19 . 1 1 3 3 GLU HB2 H 1 2.043 . . . . . . . 34 E HB* . 15799 1 20 . 1 1 3 3 GLU HB3 H 1 2.043 . . . . . . . 34 E HB* . 15799 1 21 . 1 1 3 3 GLU HG2 H 1 2.438 . . . . . . . 34 E HG* . 15799 1 22 . 1 1 3 3 GLU HG3 H 1 2.438 . . . . . . . 34 E HG* . 15799 1 23 . 1 1 4 4 LEU H H 1 8.406 . . 1 . . . . 35 L HN . 15799 1 24 . 1 1 4 4 LEU HA H 1 4.188 . . 1 . . . . 35 L HA . 15799 1 25 . 1 1 4 4 LEU HB2 H 1 1.643 . . . . . . . 35 L HB* . 15799 1 26 . 1 1 4 4 LEU HB3 H 1 1.643 . . . . . . . 35 L HB* . 15799 1 27 . 1 1 4 4 LEU HD11 H 1 0.985 . . . . . . . 35 L HD1* . 15799 1 28 . 1 1 4 4 LEU HD12 H 1 0.985 . . . . . . . 35 L HD1* . 15799 1 29 . 1 1 4 4 LEU HD13 H 1 0.985 . . . . . . . 35 L HD1* . 15799 1 30 . 1 1 4 4 LEU HD21 H 1 0.912 . . . . . . . 35 L HD2* . 15799 1 31 . 1 1 4 4 LEU HD22 H 1 0.912 . . . . . . . 35 L HD2* . 15799 1 32 . 1 1 4 4 LEU HD23 H 1 0.912 . . . . . . . 35 L HD2* . 15799 1 33 . 1 1 4 4 LEU HG H 1 1.493 . . 1 . . . . 35 L HG . 15799 1 34 . 1 1 5 5 TYR H H 1 8.151 . . 1 . . . . 36 Y HN . 15799 1 35 . 1 1 5 5 TYR HA H 1 4.828 . . 1 . . . . 36 Y HA . 15799 1 36 . 1 1 5 5 TYR HB2 H 1 3.099 . . 2 . . . . 36 Y HB2 . 15799 1 37 . 1 1 5 5 TYR HB3 H 1 3.010 . . 2 . . . . 36 Y HB3 . 15799 1 38 . 1 1 5 5 TYR HD1 H 1 7.171 . . . . . . . 36 Y HD* . 15799 1 39 . 1 1 5 5 TYR HD2 H 1 7.171 . . . . . . . 36 Y HD* . 15799 1 40 . 1 1 5 5 TYR HE1 H 1 6.856 . . . . . . . 36 Y HE* . 15799 1 41 . 1 1 5 5 TYR HE2 H 1 6.856 . . . . . . . 36 Y HE* . 15799 1 42 . 1 1 6 6 PRO HA H 1 4.579 . . 1 . . . . 37 P HA . 15799 1 43 . 1 1 6 6 PRO HB2 H 1 2.295 . . . . . . . 37 P HB* . 15799 1 44 . 1 1 6 6 PRO HB3 H 1 2.295 . . . . . . . 37 P HB* . 15799 1 45 . 1 1 6 6 PRO HD2 H 1 3.834 . . 2 . . . . 37 P HD2 . 15799 1 46 . 1 1 6 6 PRO HD3 H 1 3.686 . . 2 . . . . 37 P HD3 . 15799 1 47 . 1 1 6 6 PRO HG2 H 1 2.067 . . . . . . . 37 P HG* . 15799 1 48 . 1 1 6 6 PRO HG3 H 1 2.067 . . . . . . . 37 P HG* . 15799 1 49 . 1 1 7 7 LEU H H 1 8.456 . . 1 . . . . 38 L HN . 15799 1 50 . 1 1 7 7 LEU HA H 1 4.185 . . 1 . . . . 38 L HA . 15799 1 51 . 1 1 7 7 LEU HB2 H 1 1.885 . . . . . . . 38 L HB1 . 15799 1 52 . 1 1 7 7 LEU HB3 H 1 1.835 . . 2 . . . . 38 L HB2 . 15799 1 53 . 1 1 7 7 LEU HD11 H 1 1.067 . . . . . . . 38 L HD1* . 15799 1 54 . 1 1 7 7 LEU HD12 H 1 1.067 . . . . . . . 38 L HD1* . 15799 1 55 . 1 1 7 7 LEU HD13 H 1 1.067 . . . . . . . 38 L HD1* . 15799 1 56 . 1 1 7 7 LEU HD21 H 1 0.991 . . . . . . . 38 L HD2* . 15799 1 57 . 1 1 7 7 LEU HD22 H 1 0.991 . . . . . . . 38 L HD2* . 15799 1 58 . 1 1 7 7 LEU HD23 H 1 0.991 . . . . . . . 38 L HD2* . 15799 1 59 . 1 1 7 7 LEU HG H 1 1.740 . . 1 . . . . 38 L HG . 15799 1 60 . 1 1 8 8 ALA H H 1 8.489 . . 1 . . . . 39 A HN . 15799 1 61 . 1 1 8 8 ALA HA H 1 4.160 . . 1 . . . . 39 A HA . 15799 1 62 . 1 1 8 8 ALA HB1 H 1 1.548 . . 1 . . . . 39 A HB . 15799 1 63 . 1 1 8 8 ALA HB2 H 1 1.548 . . 1 . . . . 39 A HB . 15799 1 64 . 1 1 8 8 ALA HB3 H 1 1.548 . . 1 . . . . 39 A HB . 15799 1 65 . 1 1 9 9 SER H H 1 8.247 . . 1 . . . . 40 S HN . 15799 1 66 . 1 1 9 9 SER HA H 1 4.372 . . 1 . . . . 40 S HA . 15799 1 67 . 1 1 9 9 SER HB2 H 1 4.024 . . 2 . . . . 40 S HB2 . 15799 1 68 . 1 1 9 9 SER HB3 H 1 3.961 . . 2 . . . . 40 S HB3 . 15799 1 69 . 1 1 10 10 LEU H H 1 8.065 . . 1 . . . . 41 L HN . 15799 1 70 . 1 1 10 10 LEU HA H 1 4.204 . . 1 . . . . 41 L HA . 15799 1 71 . 1 1 10 10 LEU HB2 H 1 1.995 . . 2 . . . . 41 L HB2 . 15799 1 72 . 1 1 10 10 LEU HB3 H 1 1.918 . . 2 . . . . 41 L HB3 . 15799 1 73 . 1 1 10 10 LEU HD11 H 1 1.060 . . . . . . . 41 L HD1* . 15799 1 74 . 1 1 10 10 LEU HD12 H 1 1.060 . . . . . . . 41 L HD1* . 15799 1 75 . 1 1 10 10 LEU HD13 H 1 1.060 . . . . . . . 41 L HD1* . 15799 1 76 . 1 1 10 10 LEU HD21 H 1 0.989 . . . . . . . 41 L HD2* . 15799 1 77 . 1 1 10 10 LEU HD22 H 1 0.989 . . . . . . . 41 L HD2* . 15799 1 78 . 1 1 10 10 LEU HD23 H 1 0.989 . . . . . . . 41 L HD2* . 15799 1 79 . 1 1 10 10 LEU HG H 1 1.749 . . 1 . . . . 41 L HG . 15799 1 80 . 1 1 11 11 ARG H H 1 8.262 . . 1 . . . . 42 R HN . 15799 1 81 . 1 1 11 11 ARG HA H 1 4.046 . . 1 . . . . 42 R HA . 15799 1 82 . 1 1 11 11 ARG HB2 H 1 2.060 . . 2 . . . . 42 R HB2 . 15799 1 83 . 1 1 11 11 ARG HB3 H 1 1.970 . . 2 . . . . 42 R HB3 . 15799 1 84 . 1 1 11 11 ARG HD2 H 1 3.272 . . . . . . . 42 R HD* . 15799 1 85 . 1 1 11 11 ARG HD3 H 1 3.272 . . . . . . . 42 R HD* . 15799 1 86 . 1 1 11 11 ARG HE H 1 7.721 . . 1 . . . . 42 R HE . 15799 1 87 . 1 1 11 11 ARG HG2 H 1 1.747 . . 2 . . . . 42 R HG2 . 15799 1 88 . 1 1 11 11 ARG HG3 H 1 1.876 . . 2 . . . . 42 R HG3 . 15799 1 89 . 1 1 12 12 SER H H 1 7.948 . . 1 . . . . 43 S HN . 15799 1 90 . 1 1 12 12 SER HA H 1 4.388 . . 1 . . . . 43 S HA . 15799 1 91 . 1 1 12 12 SER HB2 H 1 4.051 . . . . . . . 43 S HB* . 15799 1 92 . 1 1 12 12 SER HB3 H 1 4.051 . . . . . . . 43 S HB* . 15799 1 93 . 1 1 13 13 LEU H H 1 7.713 . . 1 . . . . 44 L HN . 15799 1 94 . 1 1 13 13 LEU HA H 1 4.107 . . 1 . . . . 44 L HA . 15799 1 95 . 1 1 13 13 LEU HB2 H 1 1.689 . . . . . . . 44 L HB* . 15799 1 96 . 1 1 13 13 LEU HB3 H 1 1.689 . . . . . . . 44 L HB* . 15799 1 97 . 1 1 13 13 LEU HD11 H 1 0.921 . . . . . . . 44 L HD1* . 15799 1 98 . 1 1 13 13 LEU HD12 H 1 0.921 . . . . . . . 44 L HD1* . 15799 1 99 . 1 1 13 13 LEU HD13 H 1 0.921 . . . . . . . 44 L HD1* . 15799 1 100 . 1 1 13 13 LEU HD21 H 1 0.827 . . . . . . . 44 L HD2* . 15799 1 101 . 1 1 13 13 LEU HD22 H 1 0.827 . . . . . . . 44 L HD2* . 15799 1 102 . 1 1 13 13 LEU HD23 H 1 0.827 . . . . . . . 44 L HD2* . 15799 1 103 . 1 1 13 13 LEU HG H 1 1.292 . . 1 . . . . 44 L HG . 15799 1 104 . 1 1 14 14 PHE H H 1 7.731 . . 1 . . . . 45 F HN . 15799 1 105 . 1 1 14 14 PHE HA H 1 4.651 . . 1 . . . . 45 F HA . 15799 1 106 . 1 1 14 14 PHE HB2 H 1 3.415 . . 2 . . . . 45 F HB2 . 15799 1 107 . 1 1 14 14 PHE HB3 H 1 2.982 . . 2 . . . . 45 F HB3 . 15799 1 108 . 1 1 14 14 PHE HD1 H 1 7.422 . . . . . . . 45 F HD* . 15799 1 109 . 1 1 14 14 PHE HD2 H 1 7.422 . . . . . . . 45 F HD* . 15799 1 110 . 1 1 14 14 PHE HE1 H 1 7.259 . . . . . . . 45 F HE* . 15799 1 111 . 1 1 14 14 PHE HE2 H 1 7.259 . . . . . . . 45 F HE* . 15799 1 112 . 1 1 14 14 PHE HZ H 1 7.150 . . 1 . . . . 45 F HZ . 15799 1 113 . 1 1 15 15 GLY H H 1 8.067 . . 1 . . . . 46 G HN . 15799 1 114 . 1 1 15 15 GLY HA2 H 1 4.119 . . . . . . . 46 G HA* . 15799 1 115 . 1 1 15 15 GLY HA3 H 1 4.119 . . . . . . . 46 G HA* . 15799 1 116 . 1 1 16 16 SER H H 1 8.334 . . 1 . . . . 47 S HN . 15799 1 117 . 1 1 16 16 SER HA H 1 4.541 . . 1 . . . . 47 S HA . 15799 1 118 . 1 1 16 16 SER HB2 H 1 3.895 . . . . . . . 47 S HB* . 15799 1 119 . 1 1 16 16 SER HB3 H 1 3.895 . . . . . . . 47 S HB* . 15799 1 120 . 1 1 17 17 ASP H H 1 8.741 . . 1 . . . . 48 D HN . 15799 1 121 . 1 1 17 17 ASP HA H 1 5.002 . . 1 . . . . 48 D HA . 15799 1 122 . 1 1 17 17 ASP HB2 H 1 2.967 . . 2 . . . . 48 D HB2 . 15799 1 123 . 1 1 17 17 ASP HB3 H 1 2.736 . . 2 . . . . 48 D HB3 . 15799 1 124 . 1 1 18 18 PRO HA H 1 4.512 . . 1 . . . . 49 P HA . 15799 1 125 . 1 1 18 18 PRO HB2 H 1 2.365 . . . . . . . 49 P HB* . 15799 1 126 . 1 1 18 18 PRO HB3 H 1 2.365 . . . . . . . 49 P HB* . 15799 1 127 . 1 1 18 18 PRO HD2 H 1 3.893 . . 2 . . . . 49 P HD2 . 15799 1 128 . 1 1 18 18 PRO HD3 H 1 3.837 . . 2 . . . . 49 P HD3 . 15799 1 129 . 1 1 18 18 PRO HG2 H 1 2.061 . . . . . . . 49 P HG* . 15799 1 130 . 1 1 18 18 PRO HG3 H 1 2.061 . . . . . . . 49 P HG* . 15799 1 131 . 1 1 19 19 SER H H 1 8.483 . . 1 . . . . 50 S HN . 15799 1 132 . 1 1 19 19 SER HA H 1 4.499 . . 1 . . . . 50 S HA . 15799 1 133 . 1 1 19 19 SER HB2 H 1 3.961 . . . . . . . 50 S HB* . 15799 1 134 . 1 1 19 19 SER HB3 H 1 3.961 . . . . . . . 50 S HB* . 15799 1 135 . 1 1 20 20 SER H H 1 8.306 . . 1 . . . . 51 S HN . 15799 1 136 . 1 1 20 20 SER HA H 1 4.526 . . 1 . . . . 51 S HA . 15799 1 137 . 1 1 20 20 SER HB2 H 1 3.955 . . . . . . . 51 S HB* . 15799 1 138 . 1 1 20 20 SER HB3 H 1 3.955 . . . . . . . 51 S HB* . 15799 1 139 . 1 1 21 21 GLN H H 1 8.143 . . 1 . . . . 52 Q HN . 15799 1 140 . 1 1 21 21 GLN HA H 1 4.298 . . 1 . . . . 52 Q HA . 15799 1 141 . 1 1 21 21 GLN HB2 H 1 2.212 . . 2 . . . . 52 Q HB2 . 15799 1 142 . 1 1 21 21 GLN HB3 H 1 2.005 . . 2 . . . . 52 Q HB3 . 15799 1 143 . 1 1 21 21 GLN HE21 H 1 7.479 . . 2 . . . . 52 Q HE21 . 15799 1 144 . 1 1 21 21 GLN HE22 H 1 6.920 . . 2 . . . . 52 Q HE22 . 15799 1 145 . 1 1 21 21 GLN HG2 H 1 2.375 . . . . . . . 52 Q HG* . 15799 1 146 . 1 1 21 21 GLN HG3 H 1 2.375 . . . . . . . 52 Q HG* . 15799 1 stop_ save_