################################### # 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 34911 _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 NOESY' . . . 34911 1 2 '2D 1H-1H TOCSY' . . . 34911 1 3 '2D 1H-1H COSY' . . . 34911 1 4 '2D 1H-13C HSQC' . . . 34911 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 IG8 CA C 13 43.6 0.00 . 1 . . . . A 1 IG8 CA . 34911 1 2 . 1 . 1 1 1 IG8 HA1 H 1 2.61 0.00 . 2 . . . . A 1 IG8 HA1 . 34911 1 3 . 1 . 1 1 1 IG8 HA2 H 1 2.47 0.00 . 2 . . . . A 1 IG8 HA2 . 34911 1 4 . 1 . 1 2 2 DLE H H 1 8.74 0.00 . 1 . . . . A 2 DLE H . 34911 1 5 . 1 . 1 2 2 DLE CA C 13 54.2 0.00 . 1 . . . . A 2 DLE CA . 34911 1 6 . 1 . 1 2 2 DLE CB C 13 39.1 0.00 . 1 . . . . A 2 DLE CB . 34911 1 7 . 1 . 1 2 2 DLE CD1 C 13 22.6 0.00 . 2 . . . . A 2 DLE CD1 . 34911 1 8 . 1 . 1 2 2 DLE CD2 C 13 21.2 0.00 . 2 . . . . A 2 DLE CD2 . 34911 1 9 . 1 . 1 2 2 DLE CG C 13 24.5 0.00 . 1 . . . . A 2 DLE CG . 34911 1 10 . 1 . 1 2 2 DLE HA H 1 3.95 0.00 . 1 . . . . A 2 DLE HA . 34911 1 11 . 1 . 1 2 2 DLE HB2 H 1 1.69 0.00 . 2 . . . . A 2 DLE HB2 . 34911 1 12 . 1 . 1 2 2 DLE HB3 H 1 1.54 0.00 . 2 . . . . A 2 DLE HB3 . 34911 1 13 . 1 . 1 2 2 DLE HD11 H 1 0.92 0.00 . 2 . . . . A 2 DLE HD11 . 34911 1 14 . 1 . 1 2 2 DLE HD12 H 1 0.92 0.00 . 2 . . . . A 2 DLE HD12 . 34911 1 15 . 1 . 1 2 2 DLE HD13 H 1 0.92 0.00 . 2 . . . . A 2 DLE HD13 . 34911 1 16 . 1 . 1 2 2 DLE HD21 H 1 0.85 0.00 . 2 . . . . A 2 DLE HD21 . 34911 1 17 . 1 . 1 2 2 DLE HD22 H 1 0.85 0.00 . 2 . . . . A 2 DLE HD22 . 34911 1 18 . 1 . 1 2 2 DLE HD23 H 1 0.85 0.00 . 2 . . . . A 2 DLE HD23 . 34911 1 19 . 1 . 1 2 2 DLE HG H 1 1.75 0.00 . 1 . . . . A 2 DLE HG . 34911 1 20 . 1 . 1 3 3 DGL H H 1 8.68 0.00 . 1 . . . . A 3 DGL H . 34911 1 21 . 1 . 1 3 3 DGL CA C 13 55.8 0.00 . 1 . . . . A 3 DGL CA . 34911 1 22 . 1 . 1 3 3 DGL CB C 13 26.2 0.00 . 1 . . . . A 3 DGL CB . 34911 1 23 . 1 . 1 3 3 DGL CG C 13 33.6 0.00 . 1 . . . . A 3 DGL CG . 34911 1 24 . 1 . 1 3 3 DGL HA H 1 3.96 0.00 . 1 . . . . A 3 DGL HA . 34911 1 25 . 1 . 1 3 3 DGL HB2 H 1 1.95 0.00 . 2 . . . . A 3 DGL HB2 . 34911 1 26 . 1 . 1 3 3 DGL HB3 H 1 1.95 0.00 . 2 . . . . A 3 DGL HB3 . 34911 1 27 . 1 . 1 3 3 DGL HG2 H 1 2.19 0.00 . 2 . . . . A 3 DGL HG2 . 34911 1 28 . 1 . 1 3 3 DGL HG3 H 1 2.19 0.00 . 2 . . . . A 3 DGL HG3 . 34911 1 29 . 1 . 1 4 4 2TL H H 1 8.19 0.00 . 1 . . . . A 4 2TL H . 34911 1 30 . 1 . 1 4 4 2TL CA C 13 59.5 0.00 . 1 . . . . A 4 2TL CA . 34911 1 31 . 1 . 1 4 4 2TL CB C 13 71.2 0.00 . 1 . . . . A 4 2TL CB . 34911 1 32 . 1 . 1 4 4 2TL CG2 C 13 18.0 0.00 . 1 . . . . A 4 2TL CG2 . 34911 1 33 . 1 . 1 4 4 2TL HA H 1 4.22 0.00 . 1 . . . . A 4 2TL HA . 34911 1 34 . 1 . 1 4 4 2TL HB H 1 5.09 0.00 . 1 . . . . A 4 2TL HB . 34911 1 35 . 1 . 1 4 4 2TL HG21 H 1 1.17 0.00 . 1 . . . . A 4 2TL HG21 . 34911 1 36 . 1 . 1 4 4 2TL HG22 H 1 1.17 0.00 . 1 . . . . A 4 2TL HG22 . 34911 1 37 . 1 . 1 4 4 2TL HG23 H 1 1.17 0.00 . 1 . . . . A 4 2TL HG23 . 34911 1 38 . 1 . 1 5 5 LEU H H 1 7.12 0.00 . 1 . . . . A 5 LEU H . 34911 1 39 . 1 . 1 5 5 LEU HA H 1 4.07 0.00 . 1 . . . . A 5 LEU HA . 34911 1 40 . 1 . 1 5 5 LEU HB2 H 1 1.76 0.00 . 2 . . . . A 5 LEU HB2 . 34911 1 41 . 1 . 1 5 5 LEU HB3 H 1 1.54 0.00 . 2 . . . . A 5 LEU HB3 . 34911 1 42 . 1 . 1 5 5 LEU HG H 1 1.60 0.00 . 1 . . . . A 5 LEU HG . 34911 1 43 . 1 . 1 5 5 LEU HD11 H 1 0.95 0.00 . 2 . . . . A 5 LEU HD11 . 34911 1 44 . 1 . 1 5 5 LEU HD12 H 1 0.95 0.00 . 2 . . . . A 5 LEU HD12 . 34911 1 45 . 1 . 1 5 5 LEU HD13 H 1 0.95 0.00 . 2 . . . . A 5 LEU HD13 . 34911 1 46 . 1 . 1 5 5 LEU HD21 H 1 0.87 0.00 . 2 . . . . A 5 LEU HD21 . 34911 1 47 . 1 . 1 5 5 LEU HD22 H 1 0.87 0.00 . 2 . . . . A 5 LEU HD22 . 34911 1 48 . 1 . 1 5 5 LEU HD23 H 1 0.87 0.00 . 2 . . . . A 5 LEU HD23 . 34911 1 49 . 1 . 1 5 5 LEU CA C 13 54.5 0.00 . 1 . . . . A 5 LEU CA . 34911 1 50 . 1 . 1 5 5 LEU CB C 13 40.4 0.00 . 1 . . . . A 5 LEU CB . 34911 1 51 . 1 . 1 5 5 LEU CG C 13 24.2 0.00 . 1 . . . . A 5 LEU CG . 34911 1 52 . 1 . 1 5 5 LEU CD1 C 13 23.0 0.00 . 2 . . . . A 5 LEU CD1 . 34911 1 53 . 1 . 1 5 5 LEU CD2 C 13 23.0 0.00 . 2 . . . . A 5 LEU CD2 . 34911 1 54 . 1 . 1 6 6 DLE H H 1 9.41 0.00 . 1 . . . . A 6 DLE H . 34911 1 55 . 1 . 1 6 6 DLE CA C 13 53.6 0.00 . 1 . . . . A 6 DLE CA . 34911 1 56 . 1 . 1 6 6 DLE CD1 C 13 21.7 0.00 . 2 . . . . A 6 DLE CD1 . 34911 1 57 . 1 . 1 6 6 DLE CD2 C 13 20.3 0.00 . 2 . . . . A 6 DLE CD2 . 34911 1 58 . 1 . 1 6 6 DLE CG C 13 24.6 0.00 . 1 . . . . A 6 DLE CG . 34911 1 59 . 1 . 1 6 6 DLE HA H 1 3.98 0.00 . 1 . . . . A 6 DLE HA . 34911 1 60 . 1 . 1 6 6 DLE HB2 H 1 1.84 0.00 . 2 . . . . A 6 DLE HB2 . 34911 1 61 . 1 . 1 6 6 DLE HB3 H 1 1.78 0.00 . 2 . . . . A 6 DLE HB3 . 34911 1 62 . 1 . 1 6 6 DLE HD11 H 1 0.95 0.00 . 2 . . . . A 6 DLE HD11 . 34911 1 63 . 1 . 1 6 6 DLE HD12 H 1 0.95 0.00 . 2 . . . . A 6 DLE HD12 . 34911 1 64 . 1 . 1 6 6 DLE HD13 H 1 0.95 0.00 . 2 . . . . A 6 DLE HD13 . 34911 1 65 . 1 . 1 6 6 DLE HD21 H 1 0.84 0.00 . 2 . . . . A 6 DLE HD21 . 34911 1 66 . 1 . 1 6 6 DLE HD22 H 1 0.84 0.00 . 2 . . . . A 6 DLE HD22 . 34911 1 67 . 1 . 1 6 6 DLE HD23 H 1 0.84 0.00 . 2 . . . . A 6 DLE HD23 . 34911 1 68 . 1 . 1 6 6 DLE HG H 1 1.71 0.00 . 1 . . . . A 6 DLE HG . 34911 1 69 . 1 . 1 7 7 DSN H H 1 8.23 0.00 . 1 . . . . A 7 DSN H . 34911 1 70 . 1 . 1 7 7 DSN CA C 13 57.5 0.00 . 1 . . . . A 7 DSN CA . 34911 1 71 . 1 . 1 7 7 DSN CB C 13 59.9 0.00 . 1 . . . . A 7 DSN CB . 34911 1 72 . 1 . 1 7 7 DSN HA H 1 4.46 0.00 . 1 . . . . A 7 DSN HA . 34911 1 73 . 1 . 1 7 7 DSN HB2 H 1 4.05 0.00 . 2 . . . . A 7 DSN HB2 . 34911 1 74 . 1 . 1 7 7 DSN HB3 H 1 3.96 0.00 . 2 . . . . A 7 DSN HB3 . 34911 1 75 . 1 . 1 8 8 LEU H H 1 7.69 0.00 . 1 . . . . A 8 LEU H . 34911 1 76 . 1 . 1 8 8 LEU HA H 1 4.40 0.00 . 1 . . . . A 8 LEU HA . 34911 1 77 . 1 . 1 8 8 LEU HB2 H 1 1.56 0.00 . 2 . . . . A 8 LEU HB2 . 34911 1 78 . 1 . 1 8 8 LEU HB3 H 1 1.43 0.00 . 2 . . . . A 8 LEU HB3 . 34911 1 79 . 1 . 1 8 8 LEU HG H 1 1.59 0.00 . 1 . . . . A 8 LEU HG . 34911 1 80 . 1 . 1 8 8 LEU HD11 H 1 0.86 0.00 . 2 . . . . A 8 LEU HD11 . 34911 1 81 . 1 . 1 8 8 LEU HD12 H 1 0.86 0.00 . 2 . . . . A 8 LEU HD12 . 34911 1 82 . 1 . 1 8 8 LEU HD13 H 1 0.86 0.00 . 2 . . . . A 8 LEU HD13 . 34911 1 83 . 1 . 1 8 8 LEU HD21 H 1 0.82 0.00 . 2 . . . . A 8 LEU HD21 . 34911 1 84 . 1 . 1 8 8 LEU HD22 H 1 0.82 0.00 . 2 . . . . A 8 LEU HD22 . 34911 1 85 . 1 . 1 8 8 LEU HD23 H 1 0.82 0.00 . 2 . . . . A 8 LEU HD23 . 34911 1 86 . 1 . 1 8 8 LEU CA C 13 53.2 0.00 . 1 . . . . A 8 LEU CA . 34911 1 87 . 1 . 1 8 8 LEU CB C 13 43.4 0.00 . 1 . . . . A 8 LEU CB . 34911 1 88 . 1 . 1 8 8 LEU CG C 13 24.1 0.00 . 1 . . . . A 8 LEU CG . 34911 1 89 . 1 . 1 8 8 LEU CD1 C 13 23.0 0.00 . 2 . . . . A 8 LEU CD1 . 34911 1 90 . 1 . 1 8 8 LEU CD2 C 13 21.5 0.00 . 2 . . . . A 8 LEU CD2 . 34911 1 91 . 1 . 1 9 9 ILE H H 1 7.33 0.00 . 1 . . . . A 9 ILE H . 34911 1 92 . 1 . 1 9 9 ILE HA H 1 4.29 0.00 . 1 . . . . A 9 ILE HA . 34911 1 93 . 1 . 1 9 9 ILE HB H 1 2.01 0.00 . 1 . . . . A 9 ILE HB . 34911 1 94 . 1 . 1 9 9 ILE HG12 H 1 1.51 0.00 . 1 . . . . A 9 ILE HG12 . 34911 1 95 . 1 . 1 9 9 ILE HG13 H 1 1.14 0.00 . 1 . . . . A 9 ILE HG13 . 34911 1 96 . 1 . 1 9 9 ILE HG21 H 1 0.89 0.00 . 1 . . . . A 9 ILE HG21 . 34911 1 97 . 1 . 1 9 9 ILE HG22 H 1 0.89 0.00 . 1 . . . . A 9 ILE HG22 . 34911 1 98 . 1 . 1 9 9 ILE HG23 H 1 0.89 0.00 . 1 . . . . A 9 ILE HG23 . 34911 1 99 . 1 . 1 9 9 ILE HD11 H 1 0.82 0.00 . 1 . . . . A 9 ILE HD11 . 34911 1 100 . 1 . 1 9 9 ILE HD12 H 1 0.82 0.00 . 1 . . . . A 9 ILE HD12 . 34911 1 101 . 1 . 1 9 9 ILE HD13 H 1 0.82 0.00 . 1 . . . . A 9 ILE HD13 . 34911 1 102 . 1 . 1 9 9 ILE CA C 13 58.0 0.00 . 1 . . . . A 9 ILE CA . 34911 1 103 . 1 . 1 9 9 ILE CB C 13 36.0 0.00 . 1 . . . . A 9 ILE CB . 34911 1 104 . 1 . 1 9 9 ILE CG1 C 13 24.8 0.00 . 1 . . . . A 9 ILE CG1 . 34911 1 105 . 1 . 1 9 9 ILE CG2 C 13 15.7 0.00 . 1 . . . . A 9 ILE CG2 . 34911 1 106 . 1 . 1 9 9 ILE CD1 C 13 10.6 0.00 . 1 . . . . A 9 ILE CD1 . 34911 1 stop_ save_