################################### # 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 31109 _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 TOCSY' . . . 31109 1 2 '2D 1H-1H NOESY' . . . 31109 1 3 '2D 1H-13C HSQC' . . . 31109 1 4 '2D 1H-13C HMBC' . . . 31109 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 GLY H H 1 6.852 0.001 . . . . . . A 1 GLY H1 . 31109 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.182 0.001 . . . . . . A 1 GLY HA2 . 31109 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.182 0.001 . . . . . . A 1 GLY HA3 . 31109 1 4 . 1 . 1 2 2 ILE H H 1 7.495 0.004 . . . . . . A 2 ILE H . 31109 1 5 . 1 . 1 2 2 ILE HA H 1 4.383 0.006 . . . . . . A 2 ILE HA . 31109 1 6 . 1 . 1 2 2 ILE HB H 1 1.834 0.001 . . . . . . A 2 ILE HB . 31109 1 7 . 1 . 1 2 2 ILE HG12 H 1 1.383 0.000 . . . . . . A 2 ILE HG12 . 31109 1 8 . 1 . 1 2 2 ILE HG13 H 1 1.013 0.004 . . . . . . A 2 ILE HG13 . 31109 1 9 . 1 . 1 2 2 ILE HG21 H 1 0.800 0.003 . . . . . . A 2 ILE HG21 . 31109 1 10 . 1 . 1 2 2 ILE HG22 H 1 0.800 0.003 . . . . . . A 2 ILE HG22 . 31109 1 11 . 1 . 1 2 2 ILE HG23 H 1 0.800 0.003 . . . . . . A 2 ILE HG23 . 31109 1 12 . 1 . 1 2 2 ILE HD11 H 1 0.793 0.001 . . . . . . A 2 ILE HD11 . 31109 1 13 . 1 . 1 2 2 ILE HD12 H 1 0.793 0.001 . . . . . . A 2 ILE HD12 . 31109 1 14 . 1 . 1 2 2 ILE HD13 H 1 0.793 0.001 . . . . . . A 2 ILE HD13 . 31109 1 15 . 1 . 1 3 3 GLY H H 1 7.704 0.002 . . . . . . A 3 GLY H . 31109 1 16 . 1 . 1 3 3 GLY HA2 H 1 4.170 0.004 . . . . . . A 3 GLY HA2 . 31109 1 17 . 1 . 1 3 3 GLY HA3 H 1 3.451 0.003 . . . . . . A 3 GLY HA3 . 31109 1 18 . 1 . 1 4 4 SER H H 1 8.034 0.005 . . . . . . A 4 SER H . 31109 1 19 . 1 . 1 4 4 SER HA H 1 4.584 0.002 . . . . . . A 4 SER HA . 31109 1 20 . 1 . 1 4 4 SER HB2 H 1 3.864 0.001 . . . . . . A 4 SER HB2 . 31109 1 21 . 1 . 1 4 4 SER HB3 H 1 3.662 0.001 . . . . . . A 4 SER HB3 . 31109 1 22 . 1 . 1 5 5 GLN H H 1 7.695 0.003 . . . . . . A 5 GLN H . 31109 1 23 . 1 . 1 5 5 GLN HA H 1 4.490 0.003 . . . . . . A 5 GLN HA . 31109 1 24 . 1 . 1 5 5 GLN HB2 H 1 1.966 0.005 . . . . . . A 5 GLN HB2 . 31109 1 25 . 1 . 1 5 5 GLN HB3 H 1 1.966 0.005 . . . . . . A 5 GLN HB3 . 31109 1 26 . 1 . 1 5 5 GLN HG2 H 1 2.287 0.000 . . . . . . A 5 GLN HG2 . 31109 1 27 . 1 . 1 5 5 GLN HG3 H 1 2.211 0.002 . . . . . . A 5 GLN HG3 . 31109 1 28 . 1 . 1 6 6 ASN H H 1 8.456 0.004 . . . . . . A 6 ASN H . 31109 1 29 . 1 . 1 6 6 ASN HA H 1 4.969 0.003 . . . . . . A 6 ASN HA . 31109 1 30 . 1 . 1 6 6 ASN HB2 H 1 2.369 0.003 . . . . . . A 6 ASN HB2 . 31109 1 31 . 1 . 1 6 6 ASN HB3 H 1 2.326 0.004 . . . . . . A 6 ASN HB3 . 31109 1 32 . 1 . 1 6 6 ASN HD21 H 1 6.681 0.000 . . . . . . A 6 ASN HD21 . 31109 1 33 . 1 . 1 6 6 ASN HD22 H 1 6.422 0.001 . . . . . . A 6 ASN HD22 . 31109 1 34 . 1 . 1 7 7 PRO HA H 1 4.292 0.004 . . . . . . A 7 PRO HA . 31109 1 35 . 1 . 1 7 7 PRO HB2 H 1 1.545 0.004 . . . . . . A 7 PRO HB2 . 31109 1 36 . 1 . 1 7 7 PRO HB3 H 1 1.545 0.004 . . . . . . A 7 PRO HB3 . 31109 1 37 . 1 . 1 7 7 PRO HG2 H 1 1.698 0.000 . . . . . . A 7 PRO HG2 . 31109 1 38 . 1 . 1 7 7 PRO HG3 H 1 1.341 0.001 . . . . . . A 7 PRO HG3 . 31109 1 39 . 1 . 1 7 7 PRO HD2 H 1 3.555 0.002 . . . . . . A 7 PRO HD2 . 31109 1 40 . 1 . 1 7 7 PRO HD3 H 1 3.390 0.001 . . . . . . A 7 PRO HD3 . 31109 1 41 . 1 . 1 8 8 5CW H H 1 7.764 0.001 . . . . . . A 8 5CW H . 31109 1 42 . 1 . 1 8 8 5CW HA H 1 4.480 0.004 . . . . . . A 8 5CW HA . 31109 1 43 . 1 . 1 8 8 5CW HB2 H 1 3.141 0.003 . . . . . . A 8 5CW HB2 . 31109 1 44 . 1 . 1 8 8 5CW HB3 H 1 3.141 0.003 . . . . . . A 8 5CW HB3 . 31109 1 45 . 1 . 1 8 8 5CW HD1 H 1 6.974 0.002 . . . . . . A 8 5CW HD1 . 31109 1 46 . 1 . 1 8 8 5CW HE1 H 1 9.944 0.000 . . . . . . A 8 5CW HE1 . 31109 1 47 . 1 . 1 8 8 5CW HH2 H 1 7.012 0.005 . . . . . . A 8 5CW HH2 . 31109 1 48 . 1 . 1 8 8 5CW HZ2 H 1 7.294 0.002 . . . . . . A 8 5CW HZ2 . 31109 1 49 . 1 . 1 9 9 ASP H H 1 7.872 0.003 . . . . . . A 9 ASP H . 31109 1 50 . 1 . 1 9 9 ASP HA H 1 4.695 0.003 . . . . . . A 9 ASP HA . 31109 1 51 . 1 . 1 9 9 ASP HB2 H 1 2.787 0.003 . . . . . . A 9 ASP HB2 . 31109 1 52 . 1 . 1 9 9 ASP HB3 H 1 2.391 0.002 . . . . . . A 9 ASP HB3 . 31109 1 53 . 1 . 1 10 10 THR H H 1 7.727 0.003 . . . . . . A 10 THR H . 31109 1 54 . 1 . 1 10 10 THR HA H 1 3.794 0.002 . . . . . . A 10 THR HA . 31109 1 55 . 1 . 1 10 10 THR HB H 1 4.167 0.003 . . . . . . A 10 THR HB . 31109 1 56 . 1 . 1 10 10 THR HG21 H 1 1.155 0.003 . . . . . . A 10 THR HG21 . 31109 1 57 . 1 . 1 10 10 THR HG22 H 1 1.155 0.003 . . . . . . A 10 THR HG22 . 31109 1 58 . 1 . 1 10 10 THR HG23 H 1 1.155 0.003 . . . . . . A 10 THR HG23 . 31109 1 59 . 1 . 1 11 11 ALA H H 1 7.610 0.000 . . . . . . A 11 ALA H . 31109 1 60 . 1 . 1 11 11 ALA HA H 1 4.286 0.003 . . . . . . A 11 ALA HA . 31109 1 61 . 1 . 1 11 11 ALA HB1 H 1 1.089 0.001 . . . . . . A 11 ALA HB1 . 31109 1 62 . 1 . 1 11 11 ALA HB2 H 1 1.089 0.001 . . . . . . A 11 ALA HB2 . 31109 1 63 . 1 . 1 11 11 ALA HB3 H 1 1.089 0.001 . . . . . . A 11 ALA HB3 . 31109 1 64 . 1 . 1 12 12 5CW H H 1 7.910 0.000 . . . . . . A 12 5CW H . 31109 1 65 . 1 . 1 12 12 5CW HA H 1 4.435 0.001 . . . . . . A 12 5CW HA . 31109 1 66 . 1 . 1 12 12 5CW HB2 H 1 3.356 0.001 . . . . . . A 12 5CW HB2 . 31109 1 67 . 1 . 1 12 12 5CW HB3 H 1 3.286 0.002 . . . . . . A 12 5CW HB3 . 31109 1 68 . 1 . 1 12 12 5CW HD1 H 1 7.246 0.002 . . . . . . A 12 5CW HD1 . 31109 1 69 . 1 . 1 12 12 5CW HE1 H 1 9.994 0.001 . . . . . . A 12 5CW HE1 . 31109 1 70 . 1 . 1 12 12 5CW HE3 H 1 7.566 0.005 . . . . . . A 12 5CW HE3 . 31109 1 71 . 1 . 1 12 12 5CW HH2 H 1 7.025 0.001 . . . . . . A 12 5CW HH2 . 31109 1 72 . 1 . 1 12 12 5CW HZ2 H 1 7.297 0.004 . . . . . . A 12 5CW HZ2 . 31109 1 73 . 1 . 1 13 13 LEU H H 1 7.179 0.003 . . . . . . A 13 LEU H . 31109 1 74 . 1 . 1 13 13 LEU HA H 1 4.860 0.001 . . . . . . A 13 LEU HA . 31109 1 75 . 1 . 1 13 13 LEU HB2 H 1 1.159 0.006 . . . . . . A 13 LEU HB2 . 31109 1 76 . 1 . 1 13 13 LEU HB3 H 1 1.159 0.006 . . . . . . A 13 LEU HB3 . 31109 1 77 . 1 . 1 13 13 LEU HG H 1 1.232 0.003 . . . . . . A 13 LEU HG . 31109 1 78 . 1 . 1 13 13 LEU HD11 H 1 0.574 0.001 . . . . . . A 13 LEU HD11 . 31109 1 79 . 1 . 1 13 13 LEU HD12 H 1 0.574 0.001 . . . . . . A 13 LEU HD12 . 31109 1 80 . 1 . 1 13 13 LEU HD13 H 1 0.574 0.001 . . . . . . A 13 LEU HD13 . 31109 1 81 . 1 . 1 13 13 LEU HD21 H 1 0.546 0.003 . . . . . . A 13 LEU HD21 . 31109 1 82 . 1 . 1 13 13 LEU HD22 H 1 0.546 0.003 . . . . . . A 13 LEU HD22 . 31109 1 83 . 1 . 1 13 13 LEU HD23 H 1 0.546 0.003 . . . . . . A 13 LEU HD23 . 31109 1 84 . 1 . 1 14 14 TRP H H 1 9.112 0.002 . . . . . . A 14 TRP H . 31109 1 85 . 1 . 1 14 14 TRP HA H 1 4.924 0.003 . . . . . . A 14 TRP HA . 31109 1 86 . 1 . 1 14 14 TRP HB2 H 1 3.214 0.002 . . . . . . A 14 TRP HB2 . 31109 1 87 . 1 . 1 14 14 TRP HB3 H 1 3.137 0.001 . . . . . . A 14 TRP HB3 . 31109 1 88 . 1 . 1 14 14 TRP HD1 H 1 7.062 0.004 . . . . . . A 14 TRP HD1 . 31109 1 89 . 1 . 1 14 14 TRP HE1 H 1 9.679 0.000 . . . . . . A 14 TRP HE1 . 31109 1 90 . 1 . 1 14 14 TRP HE3 H 1 7.724 0.005 . . . . . . A 14 TRP HE3 . 31109 1 91 . 1 . 1 14 14 TRP HZ2 H 1 7.399 0.005 . . . . . . A 14 TRP HZ2 . 31109 1 92 . 1 . 1 14 14 TRP HZ3 H 1 7.069 0.004 . . . . . . A 14 TRP HZ3 . 31109 1 93 . 1 . 1 14 14 TRP HH2 H 1 7.123 0.005 . . . . . . A 14 TRP HH2 . 31109 1 94 . 1 . 1 15 15 ASP H H 1 7.912 0.002 . . . . . . A 15 ASP H . 31109 1 95 . 1 . 1 15 15 ASP HA H 1 4.542 0.002 . . . . . . A 15 ASP HA . 31109 1 96 . 1 . 1 15 15 ASP HB2 H 1 2.796 0.001 . . . . . . A 15 ASP HB2 . 31109 1 97 . 1 . 1 15 15 ASP HB3 H 1 2.544 0.006 . . . . . . A 15 ASP HB3 . 31109 1 stop_ save_