################################### # 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 36317 _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 $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-13C HSQC' 1 $sample_1 isotropic 36317 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36317 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36317 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 LEU HA H 1 4.466 0.003 . 1 . . 45 . A 1 LEU HA . 36317 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.708 0.003 . 2 . . 49 . A 1 LEU HB2 . 36317 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.560 0.003 . 2 . . 50 . A 1 LEU HB3 . 36317 1 4 . 1 . 1 1 1 LEU HG H 1 1.492 0.003 . 1 . . 51 . A 1 LEU HG . 36317 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.678 0.002 . 2 . . 47 . A 1 LEU HD11 . 36317 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.678 0.002 . 2 . . 47 . A 1 LEU HD12 . 36317 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.678 0.002 . 2 . . 47 . A 1 LEU HD13 . 36317 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.934 0.002 . 2 . . 48 . A 1 LEU HD21 . 36317 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.934 0.002 . 2 . . 48 . A 1 LEU HD22 . 36317 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.934 0.002 . 2 . . 48 . A 1 LEU HD23 . 36317 1 11 . 1 . 1 1 1 LEU H1 H 1 8.340 0.002 . 1 . . 44 . A 1 LEU H1 . 36317 1 12 . 1 . 1 2 2 VAL H H 1 8.546 0.003 . 1 . . 19 . A 2 VAL H . 36317 1 13 . 1 . 1 2 2 VAL HA H 1 4.173 0.002 . 1 . . 20 . A 2 VAL HA . 36317 1 14 . 1 . 1 2 2 VAL HB H 1 1.722 0.005 . 1 . . 21 . A 2 VAL HB . 36317 1 15 . 1 . 1 2 2 VAL HG11 H 1 1.075 0.004 . 2 . . 22 . A 2 VAL HG11 . 36317 1 16 . 1 . 1 2 2 VAL HG12 H 1 1.075 0.004 . 2 . . 22 . A 2 VAL HG12 . 36317 1 17 . 1 . 1 2 2 VAL HG13 H 1 1.075 0.004 . 2 . . 22 . A 2 VAL HG13 . 36317 1 18 . 1 . 1 2 2 VAL HG21 H 1 0.707 0.003 . 2 . . 23 . A 2 VAL HG21 . 36317 1 19 . 1 . 1 2 2 VAL HG22 H 1 0.707 0.003 . 2 . . 23 . A 2 VAL HG22 . 36317 1 20 . 1 . 1 2 2 VAL HG23 H 1 0.707 0.003 . 2 . . 23 . A 2 VAL HG23 . 36317 1 21 . 1 . 1 3 3 VAL H H 1 8.095 0.002 . 1 . . 14 . A 3 VAL H . 36317 1 22 . 1 . 1 3 3 VAL HA H 1 4.305 0.003 . 1 . . 15 . A 3 VAL HA . 36317 1 23 . 1 . 1 3 3 VAL HB H 1 2.100 0.002 . 1 . . 16 . A 3 VAL HB . 36317 1 24 . 1 . 1 3 3 VAL HG11 H 1 0.904 0.003 . 1 . . 17 . A 3 VAL HG11 . 36317 1 25 . 1 . 1 3 3 VAL HG12 H 1 0.904 0.003 . 1 . . 17 . A 3 VAL HG12 . 36317 1 26 . 1 . 1 3 3 VAL HG13 H 1 0.904 0.003 . 1 . . 17 . A 3 VAL HG13 . 36317 1 27 . 1 . 1 3 3 VAL HG21 H 1 0.904 0.003 . 1 . . 18 . A 3 VAL HG21 . 36317 1 28 . 1 . 1 3 3 VAL HG22 H 1 0.904 0.003 . 1 . . 18 . A 3 VAL HG22 . 36317 1 29 . 1 . 1 3 3 VAL HG23 H 1 0.904 0.003 . 1 . . 18 . A 3 VAL HG23 . 36317 1 30 . 1 . 1 4 4 ILE H H 1 9.663 0.001 . 1 . . 1 . A 4 ILE H . 36317 1 31 . 1 . 1 4 4 ILE HA H 1 4.399 0.002 . 1 . . 2 . A 4 ILE HA . 36317 1 32 . 1 . 1 4 4 ILE HB H 1 1.864 0.003 . 1 . . 5 . A 4 ILE HB . 36317 1 33 . 1 . 1 4 4 ILE HG12 H 1 1.220 0.006 . 2 . . 6 . A 4 ILE HG12 . 36317 1 34 . 1 . 1 4 4 ILE HG13 H 1 1.607 0.004 . 2 . . 8 . A 4 ILE HG13 . 36317 1 35 . 1 . 1 4 4 ILE HG21 H 1 1.074 0.002 . 1 . . 7 . A 4 ILE HG21 . 36317 1 36 . 1 . 1 4 4 ILE HG22 H 1 1.074 0.002 . 1 . . 7 . A 4 ILE HG22 . 36317 1 37 . 1 . 1 4 4 ILE HG23 H 1 1.074 0.002 . 1 . . 7 . A 4 ILE HG23 . 36317 1 38 . 1 . 1 4 4 ILE HD11 H 1 0.875 0.0 . 1 . . 9 . A 4 ILE HD11 . 36317 1 39 . 1 . 1 4 4 ILE HD12 H 1 0.875 0.0 . 1 . . 9 . A 4 ILE HD12 . 36317 1 40 . 1 . 1 4 4 ILE HD13 H 1 0.875 0.0 . 1 . . 9 . A 4 ILE HD13 . 36317 1 41 . 1 . 1 5 5 VAL H H 1 8.573 0.001 . 1 . . 24 . A 5 VAL H . 36317 1 42 . 1 . 1 5 5 VAL HA H 1 3.392 0.003 . 1 . . 25 . A 5 VAL HA . 36317 1 43 . 1 . 1 5 5 VAL HB H 1 3.450 0.004 . 1 . . 26 . A 5 VAL HB . 36317 1 44 . 1 . 1 5 5 VAL HG11 H 1 1.230 0.002 . 2 . . 27 . A 5 VAL HG11 . 36317 1 45 . 1 . 1 5 5 VAL HG12 H 1 1.230 0.002 . 2 . . 27 . A 5 VAL HG12 . 36317 1 46 . 1 . 1 5 5 VAL HG13 H 1 1.230 0.002 . 2 . . 27 . A 5 VAL HG13 . 36317 1 47 . 1 . 1 5 5 VAL HG21 H 1 1.061 0.005 . 2 . . 28 . A 5 VAL HG21 . 36317 1 48 . 1 . 1 5 5 VAL HG22 H 1 1.061 0.005 . 2 . . 28 . A 5 VAL HG22 . 36317 1 49 . 1 . 1 5 5 VAL HG23 H 1 1.061 0.005 . 2 . . 28 . A 5 VAL HG23 . 36317 1 50 . 1 . 1 6 6 GLN H H 1 8.539 0.005 . 1 . . 29 . A 6 GLN H . 36317 1 51 . 1 . 1 6 6 GLN HA H 1 4.620 0.001 . 1 . . 30 . A 6 GLN HA . 36317 1 52 . 1 . 1 6 6 GLN HB2 H 1 2.019 0.004 . 2 . . 39 . A 6 GLN HB2 . 36317 1 53 . 1 . 1 6 6 GLN HB3 H 1 2.067 0.005 . 2 . . 40 . A 6 GLN HB3 . 36317 1 54 . 1 . 1 6 6 GLN HG2 H 1 2.574 0.002 . 1 . . 41 . A 6 GLN HG2 . 36317 1 55 . 1 . 1 6 6 GLN HG3 H 1 2.574 0.002 . 1 . . 42 . A 6 GLN HG3 . 36317 1 56 . 1 . 1 7 7 ALA H H 1 6.788 0.005 . 1 . . 34 . A 7 ALA H . 36317 1 57 . 1 . 1 7 7 ALA HA H 1 3.868 0.003 . 1 . . 35 . A 7 ALA HA . 36317 1 58 . 1 . 1 7 7 ALA HB1 H 1 1.360 0.002 . 1 . . 36 . A 7 ALA HB1 . 36317 1 59 . 1 . 1 7 7 ALA HB2 H 1 1.360 0.002 . 1 . . 36 . A 7 ALA HB2 . 36317 1 60 . 1 . 1 7 7 ALA HB3 H 1 1.360 0.002 . 1 . . 36 . A 7 ALA HB3 . 36317 1 61 . 1 . 1 8 8 ASP H H 1 6.000 0.002 . 1 . . 3 . A 8 ASP H . 36317 1 62 . 1 . 1 8 8 ASP HA H 1 4.297 0.003 . 1 . . 4 . A 8 ASP HA . 36317 1 63 . 1 . 1 8 8 ASP HB2 H 1 3.205 0.002 . 2 . . 37 . A 8 ASP HB2 . 36317 1 64 . 1 . 1 8 8 ASP HB3 H 1 2.127 0.005 . 2 . . 38 . A 8 ASP HB3 . 36317 1 65 . 1 . 1 9 9 TRP H H 1 7.497 0.002 . 1 . . 57 . A 9 TRP H . 36317 1 66 . 1 . 1 9 9 TRP HA H 1 4.283 0.005 . 1 . . 58 . A 9 TRP HA . 36317 1 67 . 1 . 1 9 9 TRP HB2 H 1 3.065 0.001 . 2 . . 81 . A 9 TRP HB2 . 36317 1 68 . 1 . 1 9 9 TRP HB3 H 1 3.407 0.002 . 2 . . 82 . A 9 TRP HB3 . 36317 1 69 . 1 . 1 9 9 TRP HD1 H 1 7.305 0.003 . 1 . . 83 . A 9 TRP HD1 . 36317 1 70 . 1 . 1 9 9 TRP HE1 H 1 10.261 0.004 . 1 . . 76 . A 9 TRP HE1 . 36317 1 71 . 1 . 1 9 9 TRP HE3 H 1 7.551 0.001 . 1 . . 78 . A 9 TRP HE3 . 36317 1 72 . 1 . 1 9 9 TRP HZ2 H 1 7.475 0.001 . 1 . . 77 . A 9 TRP HZ2 . 36317 1 73 . 1 . 1 9 9 TRP HZ3 H 1 7.130 0.003 . 1 . . 79 . A 9 TRP HZ3 . 36317 1 74 . 1 . 1 9 9 TRP HH2 H 1 7.212 0.0 . 1 . . 80 . A 9 TRP HH2 . 36317 1 75 . 1 . 1 10 10 ASN H H 1 7.328 0.006 . 1 . . 54 . A 10 ASN H . 36317 1 76 . 1 . 1 10 10 ASN HA H 1 4.717 . . 1 . . 65 . A 10 ASN HA . 36317 1 77 . 1 . 1 10 10 ASN HB2 H 1 1.868 0.002 . 2 . . 55 . A 10 ASN HB2 . 36317 1 78 . 1 . 1 10 10 ASN HB3 H 1 1.950 0.003 . 2 . . 56 . A 10 ASN HB3 . 36317 1 79 . 1 . 1 10 10 ASN HD21 H 1 6.428 0.001 . 1 . . 63 . A 10 ASN HD21 . 36317 1 80 . 1 . 1 10 10 ASN HD22 H 1 6.936 0.003 . 1 . . 64 . A 10 ASN HD22 . 36317 1 81 . 1 . 1 11 11 ALA H H 1 7.958 0.001 . 1 . . 52 . A 11 ALA H . 36317 1 82 . 1 . 1 11 11 ALA HA H 1 4.632 0.001 . 1 . . 53 . A 11 ALA HA . 36317 1 83 . 1 . 1 11 11 ALA HB1 H 1 1.365 0.003 . 1 . . 66 . A 11 ALA HB1 . 36317 1 84 . 1 . 1 11 11 ALA HB2 H 1 1.365 0.003 . 1 . . 66 . A 11 ALA HB2 . 36317 1 85 . 1 . 1 11 11 ALA HB3 H 1 1.365 0.003 . 1 . . 66 . A 11 ALA HB3 . 36317 1 86 . 1 . 1 12 12 PRO HA H 1 4.237 0.003 . 1 . . 68 . A 12 PRO HA . 36317 1 87 . 1 . 1 12 12 PRO HB2 H 1 2.349 0.003 . 2 . . 69 . A 12 PRO HB2 . 36317 1 88 . 1 . 1 12 12 PRO HB3 H 1 1.933 0.008 . 2 . . 71 . A 12 PRO HB3 . 36317 1 89 . 1 . 1 12 12 PRO HG2 H 1 2.012 0.006 . 2 . . 73 . A 12 PRO HG2 . 36317 1 90 . 1 . 1 12 12 PRO HG3 H 1 1.956 0.002 . 2 . . 75 . A 12 PRO HG3 . 36317 1 91 . 1 . 1 12 12 PRO HD2 H 1 3.735 0.002 . 2 . . 67 . A 12 PRO HD2 . 36317 1 92 . 1 . 1 12 12 PRO HD3 H 1 3.632 0.003 . 2 . . 70 . A 12 PRO HD3 . 36317 1 93 . 1 . 1 12 12 PRO CB C 13 32.502 . . 1 . . 72 . A 12 PRO CB . 36317 1 94 . 1 . 1 12 12 PRO CG C 13 27.502 0.02 . 1 . . 74 . A 12 PRO CG . 36317 1 95 . 1 . 1 13 13 GLY H H 1 6.820 0.003 . 1 . . 31 . A 13 GLY H . 36317 1 96 . 1 . 1 13 13 GLY HA2 H 1 4.816 0.001 . 2 . . 32 . A 13 GLY HA2 . 36317 1 97 . 1 . 1 13 13 GLY HA3 H 1 2.894 0.004 . 2 . . 33 . A 13 GLY HA3 . 36317 1 98 . 1 . 1 14 14 PHE H H 1 8.472 0.003 . 1 . . 59 . A 14 PHE H . 36317 1 99 . 1 . 1 14 14 PHE HA H 1 4.299 0.001 . 1 . . 62 . A 14 PHE HA . 36317 1 100 . 1 . 1 14 14 PHE HB2 H 1 2.025 0.003 . 2 . . 60 . A 14 PHE HB2 . 36317 1 101 . 1 . 1 14 14 PHE HB3 H 1 2.112 0.003 . 2 . . 61 . A 14 PHE HB3 . 36317 1 102 . 1 . 1 14 14 PHE HD1 H 1 6.923 0.001 . 1 . . 85 . A 14 PHE HD1 . 36317 1 103 . 1 . 1 14 14 PHE HD2 H 1 6.923 0.001 . 1 . . 85 . A 14 PHE HD2 . 36317 1 104 . 1 . 1 14 14 PHE HE1 H 1 7.211 0.002 . 1 . . 84 . A 14 PHE HE1 . 36317 1 105 . 1 . 1 14 14 PHE HE2 H 1 7.211 0.002 . 1 . . 84 . A 14 PHE HE2 . 36317 1 106 . 1 . 1 15 15 PHE H H 1 9.205 0.002 . 1 . . 10 . A 15 PHE H . 36317 1 107 . 1 . 1 15 15 PHE HA H 1 4.787 0.002 . 1 . . 13 . A 15 PHE HA . 36317 1 108 . 1 . 1 15 15 PHE HB2 H 1 2.719 0.003 . 2 . . 11 . A 15 PHE HB2 . 36317 1 109 . 1 . 1 15 15 PHE HB3 H 1 3.418 0.007 . 2 . . 12 . A 15 PHE HB3 . 36317 1 110 . 1 . 1 15 15 PHE HD1 H 1 7.320 0.003 . 1 . . 43 . A 15 PHE HD1 . 36317 1 111 . 1 . 1 15 15 PHE HD2 H 1 7.320 0.003 . 1 . . 43 . A 15 PHE HD2 . 36317 1 112 . 1 . 1 15 15 PHE HE1 H 1 7.171 . . 1 . . 86 . A 15 PHE HE1 . 36317 1 113 . 1 . 1 15 15 PHE HE2 H 1 7.171 . . 1 . . 86 . A 15 PHE HE2 . 36317 1 stop_ save_