################################### # 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 34903 _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 NOESY' . . . 34903 1 2 '2D 1H-1H TOCSY' . . . 34903 1 3 '2D 1H-1H COSY' . . . 34903 1 4 '2D 1H-13C HSQC' . . . 34903 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 43.7 0.00 . 1 . . . . A 1 IG8 CA . 34903 1 2 . 1 . 1 1 1 IG8 CB C 13 68.4 0.00 . 1 . . . . A 1 IG8 CB . 34903 1 3 . 1 . 1 1 1 IG8 HA1 H 1 2.78 0.00 . 2 . . . . A 1 IG8 HA1 . 34903 1 4 . 1 . 1 1 1 IG8 HA2 H 1 2.53 0.00 . 2 . . . . A 1 IG8 HA2 . 34903 1 5 . 1 . 1 1 1 IG8 HB H 1 4.18 0.00 . 1 . . . . A 1 IG8 HB . 34903 1 6 . 1 . 1 2 2 LEU H H 1 9.43 0.00 . 1 . . . . A 2 LEU H . 34903 1 7 . 1 . 1 2 2 LEU HA H 1 4.00 0.00 . 1 . . . . A 2 LEU HA . 34903 1 8 . 1 . 1 2 2 LEU HB2 H 1 1.89 0.00 . 2 . . . . A 2 LEU HB2 . 34903 1 9 . 1 . 1 2 2 LEU HB3 H 1 1.67 0.00 . 2 . . . . A 2 LEU HB3 . 34903 1 10 . 1 . 1 2 2 LEU HG H 1 1.82 0.00 . 1 . . . . A 2 LEU HG . 34903 1 11 . 1 . 1 2 2 LEU HD11 H 1 0.97 0.00 . 2 . . . . A 2 LEU HD11 . 34903 1 12 . 1 . 1 2 2 LEU HD12 H 1 0.97 0.00 . 2 . . . . A 2 LEU HD12 . 34903 1 13 . 1 . 1 2 2 LEU HD13 H 1 0.97 0.00 . 2 . . . . A 2 LEU HD13 . 34903 1 14 . 1 . 1 2 2 LEU HD21 H 1 0.97 0.00 . 2 . . . . A 2 LEU HD21 . 34903 1 15 . 1 . 1 2 2 LEU HD22 H 1 0.97 0.00 . 2 . . . . A 2 LEU HD22 . 34903 1 16 . 1 . 1 2 2 LEU HD23 H 1 0.97 0.00 . 2 . . . . A 2 LEU HD23 . 34903 1 17 . 1 . 1 2 2 LEU CA C 13 52.1 0.00 . 1 . . . . A 2 LEU CA . 34903 1 18 . 1 . 1 2 2 LEU CB C 13 38.7 0.00 . 1 . . . . A 2 LEU CB . 34903 1 19 . 1 . 1 2 2 LEU CG C 13 24.4 0.00 . 1 . . . . A 2 LEU CG . 34903 1 20 . 1 . 1 2 2 LEU CD1 C 13 23.0 0.00 . 2 . . . . A 2 LEU CD1 . 34903 1 21 . 1 . 1 2 2 LEU CD2 C 13 21.7 0.00 . 2 . . . . A 2 LEU CD2 . 34903 1 22 . 1 . 1 3 3 DGL H H 1 8.97 0.00 . 1 . . . . A 3 DGL H . 34903 1 23 . 1 . 1 3 3 DGL CA C 13 56.8 0.00 . 1 . . . . A 3 DGL CA . 34903 1 24 . 1 . 1 3 3 DGL CB C 13 26.9 0.00 . 1 . . . . A 3 DGL CB . 34903 1 25 . 1 . 1 3 3 DGL CG C 13 33.8 0.00 . 1 . . . . A 3 DGL CG . 34903 1 26 . 1 . 1 3 3 DGL HA H 1 4.13 0.00 . 1 . . . . A 3 DGL HA . 34903 1 27 . 1 . 1 3 3 DGL HB2 H 1 2.08 0.00 . 2 . . . . A 3 DGL HB2 . 34903 1 28 . 1 . 1 3 3 DGL HB3 H 1 2.08 0.00 . 2 . . . . A 3 DGL HB3 . 34903 1 29 . 1 . 1 3 3 DGL HG2 H 1 2.36 0.00 . 2 . . . . A 3 DGL HG2 . 34903 1 30 . 1 . 1 3 3 DGL HG3 H 1 2.31 0.00 . 2 . . . . A 3 DGL HG3 . 34903 1 31 . 1 . 1 4 4 2TL H H 1 7.93 0.00 . 1 . . . . A 4 2TL H . 34903 1 32 . 1 . 1 4 4 2TL CA C 13 60.3 0.00 . 1 . . . . A 4 2TL CA . 34903 1 33 . 1 . 1 4 4 2TL CB C 13 70.5 0.00 . 1 . . . . A 4 2TL CB . 34903 1 34 . 1 . 1 4 4 2TL CG2 C 13 17.5 0.00 . 1 . . . . A 4 2TL CG2 . 34903 1 35 . 1 . 1 4 4 2TL HA H 1 4.26 0.00 . 1 . . . . A 4 2TL HA . 34903 1 36 . 1 . 1 4 4 2TL HB H 1 5.42 0.00 . 1 . . . . A 4 2TL HB . 34903 1 37 . 1 . 1 4 4 2TL HG21 H 1 1.41 0.00 . 1 . . . . A 4 2TL HG21 . 34903 1 38 . 1 . 1 4 4 2TL HG22 H 1 1.41 0.00 . 1 . . . . A 4 2TL HG22 . 34903 1 39 . 1 . 1 4 4 2TL HG23 H 1 1.41 0.00 . 1 . . . . A 4 2TL HG23 . 34903 1 40 . 1 . 1 5 5 DVA H H 1 8.22 0.00 . 1 . . . . A 5 DVA H . 34903 1 41 . 1 . 1 5 5 DVA CA C 13 64.9 0.00 . 1 . . . . A 5 DVA CA . 34903 1 42 . 1 . 1 5 5 DVA CB C 13 28.9 0.00 . 1 . . . . A 5 DVA CB . 34903 1 43 . 1 . 1 5 5 DVA CG1 C 13 20.3 0.00 . 2 . . . . A 5 DVA CG1 . 34903 1 44 . 1 . 1 5 5 DVA CG2 C 13 19.0 0.00 . 2 . . . . A 5 DVA CG2 . 34903 1 45 . 1 . 1 5 5 DVA HA H 1 3.44 0.00 . 1 . . . . A 5 DVA HA . 34903 1 46 . 1 . 1 5 5 DVA HB H 1 2.29 0.00 . 1 . . . . A 5 DVA HB . 34903 1 47 . 1 . 1 5 5 DVA HG11 H 1 1.00 0.00 . 2 . . . . A 5 DVA HG11 . 34903 1 48 . 1 . 1 5 5 DVA HG12 H 1 1.00 0.00 . 2 . . . . A 5 DVA HG12 . 34903 1 49 . 1 . 1 5 5 DVA HG13 H 1 1.00 0.00 . 2 . . . . A 5 DVA HG13 . 34903 1 50 . 1 . 1 5 5 DVA HG21 H 1 0.98 0.00 . 2 . . . . A 5 DVA HG21 . 34903 1 51 . 1 . 1 5 5 DVA HG22 H 1 0.98 0.00 . 2 . . . . A 5 DVA HG22 . 34903 1 52 . 1 . 1 5 5 DVA HG23 H 1 0.98 0.00 . 2 . . . . A 5 DVA HG23 . 34903 1 53 . 1 . 1 6 6 LEU H H 1 8.55 0.00 . 1 . . . . A 6 LEU H . 34903 1 54 . 1 . 1 6 6 LEU HA H 1 3.94 0.00 . 1 . . . . A 6 LEU HA . 34903 1 55 . 1 . 1 6 6 LEU HB2 H 1 2.07 0.00 . 2 . . . . A 6 LEU HB2 . 34903 1 56 . 1 . 1 6 6 LEU HB3 H 1 1.68 0.00 . 2 . . . . A 6 LEU HB3 . 34903 1 57 . 1 . 1 6 6 LEU HG H 1 1.68 0.00 . 1 . . . . A 6 LEU HG . 34903 1 58 . 1 . 1 6 6 LEU HD11 H 1 0.99 0.00 . 2 . . . . A 6 LEU HD11 . 34903 1 59 . 1 . 1 6 6 LEU HD12 H 1 0.99 0.00 . 2 . . . . A 6 LEU HD12 . 34903 1 60 . 1 . 1 6 6 LEU HD13 H 1 0.99 0.00 . 2 . . . . A 6 LEU HD13 . 34903 1 61 . 1 . 1 6 6 LEU HD21 H 1 0.95 0.00 . 2 . . . . A 6 LEU HD21 . 34903 1 62 . 1 . 1 6 6 LEU HD22 H 1 0.95 0.00 . 2 . . . . A 6 LEU HD22 . 34903 1 63 . 1 . 1 6 6 LEU HD23 H 1 0.95 0.00 . 2 . . . . A 6 LEU HD23 . 34903 1 64 . 1 . 1 6 6 LEU CA C 13 53.0 0.00 . 1 . . . . A 6 LEU CA . 34903 1 65 . 1 . 1 6 6 LEU CB C 13 41.1 0.00 . 1 . . . . A 6 LEU CB . 34903 1 66 . 1 . 1 6 6 LEU CG C 13 24.8 0.00 . 1 . . . . A 6 LEU CG . 34903 1 67 . 1 . 1 6 6 LEU CD1 C 13 21.4 0.00 . 2 . . . . A 6 LEU CD1 . 34903 1 68 . 1 . 1 6 6 LEU CD2 C 13 23.6 0.00 . 2 . . . . A 6 LEU CD2 . 34903 1 69 . 1 . 1 7 7 DSN H H 1 7.37 0.00 . 1 . . . . A 7 DSN H . 34903 1 70 . 1 . 1 7 7 DSN CB C 13 63.1 0.00 . 1 . . . . A 7 DSN CB . 34903 1 71 . 1 . 1 7 7 DSN HA H 1 4.60 0.00 . 1 . . . . A 7 DSN HA . 34903 1 72 . 1 . 1 7 7 DSN HB2 H 1 4.22 0.00 . 2 . . . . A 7 DSN HB2 . 34903 1 73 . 1 . 1 7 7 DSN HB3 H 1 4.02 0.00 . 2 . . . . A 7 DSN HB3 . 34903 1 74 . 1 . 1 8 8 LEU H H 1 7.89 0.00 . 1 . . . . A 8 LEU H . 34903 1 75 . 1 . 1 8 8 LEU HA H 1 4.28 0.00 . 1 . . . . A 8 LEU HA . 34903 1 76 . 1 . 1 8 8 LEU HB2 H 1 2.09 0.00 . 2 . . . . A 8 LEU HB2 . 34903 1 77 . 1 . 1 8 8 LEU HB3 H 1 2.09 0.00 . 2 . . . . A 8 LEU HB3 . 34903 1 78 . 1 . 1 8 8 LEU HG H 1 2.09 0.00 . 1 . . . . A 8 LEU HG . 34903 1 79 . 1 . 1 8 8 LEU HD11 H 1 1.05 0.00 . 2 . . . . A 8 LEU HD11 . 34903 1 80 . 1 . 1 8 8 LEU HD12 H 1 1.05 0.00 . 2 . . . . A 8 LEU HD12 . 34903 1 81 . 1 . 1 8 8 LEU HD13 H 1 1.05 0.00 . 2 . . . . A 8 LEU HD13 . 34903 1 82 . 1 . 1 8 8 LEU HD21 H 1 1.00 0.00 . 2 . . . . A 8 LEU HD21 . 34903 1 83 . 1 . 1 8 8 LEU HD22 H 1 1.00 0.00 . 2 . . . . A 8 LEU HD22 . 34903 1 84 . 1 . 1 8 8 LEU HD23 H 1 1.00 0.00 . 2 . . . . A 8 LEU HD23 . 34903 1 85 . 1 . 1 8 8 LEU CA C 13 54.3 0.00 . 1 . . . . A 8 LEU CA . 34903 1 86 . 1 . 1 8 8 LEU CG C 13 24.5 0.00 . 1 . . . . A 8 LEU CG . 34903 1 87 . 1 . 1 8 8 LEU CD1 C 13 21.2 0.00 . 2 . . . . A 8 LEU CD1 . 34903 1 88 . 1 . 1 8 8 LEU CD2 C 13 23.0 0.00 . 2 . . . . A 8 LEU CD2 . 34903 1 89 . 1 . 1 9 9 DSN H H 1 8.30 0.00 . 1 . . . . A 9 DSN H . 34903 1 90 . 1 . 1 9 9 DSN CB C 13 61.8 0.00 . 1 . . . . A 9 DSN CB . 34903 1 91 . 1 . 1 9 9 DSN HA H 1 4.65 0.00 . 1 . . . . A 9 DSN HA . 34903 1 92 . 1 . 1 9 9 DSN HB2 H 1 4.00 0.00 . 2 . . . . A 9 DSN HB2 . 34903 1 93 . 1 . 1 9 9 DSN HB3 H 1 3.87 0.00 . 2 . . . . A 9 DSN HB3 . 34903 1 94 . 1 . 1 10 10 ILE H H 1 6.87 0.00 . 1 . . . . A 10 ILE H . 34903 1 95 . 1 . 1 10 10 ILE HA H 1 4.71 0.00 . 1 . . . . A 10 ILE HA . 34903 1 96 . 1 . 1 10 10 ILE HB H 1 2.10 0.00 . 1 . . . . A 10 ILE HB . 34903 1 97 . 1 . 1 10 10 ILE HG12 H 1 1.23 0.00 . 1 . . . . A 10 ILE HG12 . 34903 1 98 . 1 . 1 10 10 ILE HG13 H 1 1.03 0.00 . 1 . . . . A 10 ILE HG13 . 34903 1 99 . 1 . 1 10 10 ILE HG21 H 1 0.92 0.00 . 1 . . . . A 10 ILE HG21 . 34903 1 100 . 1 . 1 10 10 ILE HG22 H 1 0.92 0.00 . 1 . . . . A 10 ILE HG22 . 34903 1 101 . 1 . 1 10 10 ILE HG23 H 1 0.92 0.00 . 1 . . . . A 10 ILE HG23 . 34903 1 102 . 1 . 1 10 10 ILE HD11 H 1 0.92 0.00 . 1 . . . . A 10 ILE HD11 . 34903 1 103 . 1 . 1 10 10 ILE HD12 H 1 0.92 0.00 . 1 . . . . A 10 ILE HD12 . 34903 1 104 . 1 . 1 10 10 ILE HD13 H 1 0.92 0.00 . 1 . . . . A 10 ILE HD13 . 34903 1 105 . 1 . 1 10 10 ILE CB C 13 36.2 0.00 . 1 . . . . A 10 ILE CB . 34903 1 106 . 1 . 1 10 10 ILE CG1 C 13 24.2 0.00 . 1 . . . . A 10 ILE CG1 . 34903 1 107 . 1 . 1 10 10 ILE CG2 C 13 13.9 0.00 . 1 . . . . A 10 ILE CG2 . 34903 1 108 . 1 . 1 10 10 ILE CD1 C 13 11.8 0.00 . 1 . . . . A 10 ILE CD1 . 34903 1 stop_ save_