################################### # 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 25529 _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 TOCSY' . . . 25529 1 2 '2D 1H-1H NOESY' . . . 25529 1 3 '2D 1H-1H COSY' . . . 25529 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID '2H isotope effect' 'all 1H' 1 6009.615 . 25529 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 ILE HA H 1 3.8400 0.0000 . 1 . . . A 1 ILE HA . 25529 1 2 . 1 1 1 1 ILE HB H 1 1.8000 0.0000 . 1 . . . A 1 ILE HB . 25529 1 3 . 1 1 1 1 ILE HG12 H 1 1.2800 0.0000 . 1 . . . A 1 ILE HG12 . 25529 1 4 . 1 1 1 1 ILE HD11 H 1 0.7800 0.0000 . 1 . . . A 1 ILE HD11 . 25529 1 5 . 1 1 1 1 ILE HD12 H 1 0.7800 0.0000 . 1 . . . A 1 ILE HD12 . 25529 1 6 . 1 1 1 1 ILE HD13 H 1 0.7800 0.0000 . 1 . . . A 1 ILE HD13 . 25529 1 7 . 1 1 1 1 ILE H H 1 8.3400 0.0000 . 1 . . . A 1 ILE H1 . 25529 1 8 . 1 1 2 2 PHE H H 1 8.3400 0.0000 . 1 . . . A 2 PHE H . 25529 1 9 . 1 1 2 2 PHE HA H 1 4.6200 0.0000 . 1 . . . A 2 PHE HA . 25529 1 10 . 1 1 2 2 PHE HB2 H 1 3.3300 0.0000 . 1 . . . A 2 PHE HB2 . 25529 1 11 . 1 1 2 2 PHE HD2 H 1 7.2700 0.0000 . 1 . . . A 2 PHE HD2 . 25529 1 12 . 1 1 3 3 GLY H H 1 8.3500 0.0000 . 1 . . . A 3 GLY H . 25529 1 13 . 1 1 3 3 GLY HA2 H 1 4.0100 0.0000 . 1 . . . A 3 GLY HA2 . 25529 1 14 . 1 1 3 3 GLY HA3 H 1 3.9100 0.0000 . 1 . . . A 3 GLY HA3 . 25529 1 15 . 1 1 4 4 ALA H H 1 8.1000 0.0000 . 1 . . . A 4 ALA H . 25529 1 16 . 1 1 4 4 ALA HA H 1 4.3800 0.0000 . 1 . . . A 4 ALA HA . 25529 1 17 . 1 1 4 4 ALA HB1 H 1 1.4800 0.0000 . 1 . . . A 4 ALA HB1 . 25529 1 18 . 1 1 4 4 ALA HB2 H 1 1.4800 0.0000 . 1 . . . A 4 ALA HB2 . 25529 1 19 . 1 1 4 4 ALA HB3 H 1 1.4800 0.0000 . 1 . . . A 4 ALA HB3 . 25529 1 20 . 1 1 5 5 ILE H H 1 7.9200 0.0000 . 1 . . . A 5 ILE H . 25529 1 21 . 1 1 5 5 ILE HA H 1 4.0800 0.0000 . 1 . . . A 5 ILE HA . 25529 1 22 . 1 1 5 5 ILE HB H 1 2.0600 0.0000 . 1 . . . A 5 ILE HB . 25529 1 23 . 1 1 5 5 ILE HG12 H 1 0.9500 0.0000 . 1 . . . A 5 ILE HG12 . 25529 1 24 . 1 1 5 5 ILE HD11 H 1 0.9500 0.0000 . 1 . . . A 5 ILE HD11 . 25529 1 25 . 1 1 5 5 ILE HD12 H 1 0.9500 0.0000 . 1 . . . A 5 ILE HD12 . 25529 1 26 . 1 1 5 5 ILE HD13 H 1 0.9500 0.0000 . 1 . . . A 5 ILE HD13 . 25529 1 27 . 1 1 6 6 LEU H H 1 8.1900 0.0000 . 1 . . . A 6 LEU H . 25529 1 28 . 1 1 6 6 LEU HA H 1 4.2500 0.0000 . 1 . . . A 6 LEU HA . 25529 1 29 . 1 1 6 6 LEU HB2 H 1 1.7700 0.0000 . 1 . . . A 6 LEU HB2 . 25529 1 30 . 1 1 6 6 LEU HG H 1 1.6100 0.0000 . 1 . . . A 6 LEU HG . 25529 1 31 . 1 1 6 6 LEU HD11 H 1 0.9100 0.0000 . 1 . . . A 6 LEU HD11 . 25529 1 32 . 1 1 6 6 LEU HD12 H 1 0.9100 0.0000 . 1 . . . A 6 LEU HD12 . 25529 1 33 . 1 1 6 6 LEU HD13 H 1 0.9100 0.0000 . 1 . . . A 6 LEU HD13 . 25529 1 34 . 1 1 6 6 LEU HD21 H 1 0.9100 0.0000 . 1 . . . A 6 LEU HD21 . 25529 1 35 . 1 1 6 6 LEU HD22 H 1 0.9100 0.0000 . 1 . . . A 6 LEU HD22 . 25529 1 36 . 1 1 6 6 LEU HD23 H 1 0.9100 0.0000 . 1 . . . A 6 LEU HD23 . 25529 1 37 . 1 1 7 7 PRO HA H 1 4.2800 0.0000 . 1 . . . A 7 PRO HA . 25529 1 38 . 1 1 7 7 PRO HB2 H 1 2.3800 0.0000 . 1 . . . A 7 PRO HB2 . 25529 1 39 . 1 1 7 7 PRO HG2 H 1 2.0900 0.0000 . 1 . . . A 7 PRO HG2 . 25529 1 40 . 1 1 7 7 PRO HD2 H 1 3.6300 0.0000 . 1 . . . A 7 PRO HD2 . 25529 1 41 . 1 1 8 8 LEU H H 1 7.1100 0.0000 . 1 . . . A 8 LEU H . 25529 1 42 . 1 1 8 8 LEU HA H 1 4.1900 0.0000 . 1 . . . A 8 LEU HA . 25529 1 43 . 1 1 8 8 LEU HB2 H 1 1.6800 0.0000 . 1 . . . A 8 LEU HB2 . 25529 1 44 . 1 1 8 8 LEU HD11 H 1 0.9300 0.0000 . 1 . . . A 8 LEU HD11 . 25529 1 45 . 1 1 8 8 LEU HD12 H 1 0.9300 0.0000 . 1 . . . A 8 LEU HD12 . 25529 1 46 . 1 1 8 8 LEU HD13 H 1 0.9300 0.0000 . 1 . . . A 8 LEU HD13 . 25529 1 47 . 1 1 8 8 LEU HD21 H 1 0.8900 0.0000 . 1 . . . A 8 LEU HD21 . 25529 1 48 . 1 1 8 8 LEU HD22 H 1 0.8900 0.0000 . 1 . . . A 8 LEU HD22 . 25529 1 49 . 1 1 8 8 LEU HD23 H 1 0.8900 0.0000 . 1 . . . A 8 LEU HD23 . 25529 1 50 . 1 1 9 9 ALA H H 1 8.4300 0.0000 . 1 . . . A 9 ALA H . 25529 1 51 . 1 1 9 9 ALA HA H 1 4.0600 0.0000 . 1 . . . A 9 ALA HA . 25529 1 52 . 1 1 9 9 ALA HB1 H 1 1.4800 0.0000 . 1 . . . A 9 ALA HB1 . 25529 1 53 . 1 1 9 9 ALA HB2 H 1 1.4800 0.0000 . 1 . . . A 9 ALA HB2 . 25529 1 54 . 1 1 9 9 ALA HB3 H 1 1.4800 0.0000 . 1 . . . A 9 ALA HB3 . 25529 1 55 . 1 1 10 10 LEU H H 1 8.5700 0.0000 . 1 . . . A 10 LEU H . 25529 1 56 . 1 1 10 10 LEU HA H 1 4.0500 0.0000 . 1 . . . A 10 LEU HA . 25529 1 57 . 1 1 10 10 LEU HB2 H 1 1.7400 0.0000 . 1 . . . A 10 LEU HB2 . 25529 1 58 . 1 1 10 10 LEU HG H 1 1.6800 0.0000 . 1 . . . A 10 LEU HG . 25529 1 59 . 1 1 10 10 LEU HD11 H 1 0.8200 0.0000 . 1 . . . A 10 LEU HD11 . 25529 1 60 . 1 1 10 10 LEU HD12 H 1 0.8200 0.0000 . 1 . . . A 10 LEU HD12 . 25529 1 61 . 1 1 10 10 LEU HD13 H 1 0.8200 0.0000 . 1 . . . A 10 LEU HD13 . 25529 1 62 . 1 1 10 10 LEU HD21 H 1 0.8700 0.0000 . 1 . . . A 10 LEU HD21 . 25529 1 63 . 1 1 10 10 LEU HD22 H 1 0.8700 0.0000 . 1 . . . A 10 LEU HD22 . 25529 1 64 . 1 1 10 10 LEU HD23 H 1 0.8700 0.0000 . 1 . . . A 10 LEU HD23 . 25529 1 65 . 1 1 11 11 GLY H H 1 7.9900 0.0000 . 1 . . . A 11 GLY H . 25529 1 66 . 1 1 11 11 GLY HA2 H 1 3.9400 0.0000 . 1 . . . A 11 GLY HA2 . 25529 1 67 . 1 1 11 11 GLY HA3 H 1 3.7800 0.0000 . 1 . . . A 11 GLY HA3 . 25529 1 68 . 1 1 12 12 ALA H H 1 7.8600 0.0000 . 1 . . . A 12 ALA H . 25529 1 69 . 1 1 12 12 ALA HA H 1 4.3000 0.0000 . 1 . . . A 12 ALA HA . 25529 1 70 . 1 1 12 12 ALA HB1 H 1 1.5300 0.0000 . 1 . . . A 12 ALA HB1 . 25529 1 71 . 1 1 12 12 ALA HB2 H 1 1.5300 0.0000 . 1 . . . A 12 ALA HB2 . 25529 1 72 . 1 1 12 12 ALA HB3 H 1 1.5300 0.0000 . 1 . . . A 12 ALA HB3 . 25529 1 73 . 1 1 13 13 LEU H H 1 8.2800 0.0000 . 1 . . . A 13 LEU H . 25529 1 74 . 1 1 13 13 LEU HA H 1 4.0700 0.0000 . 1 . . . A 13 LEU HA . 25529 1 75 . 1 1 13 13 LEU HB2 H 1 1.8200 0.0000 . 1 . . . A 13 LEU HB2 . 25529 1 76 . 1 1 13 13 LEU HD11 H 1 0.9200 0.0000 . 1 . . . A 13 LEU HD11 . 25529 1 77 . 1 1 13 13 LEU HD12 H 1 0.9200 0.0000 . 1 . . . A 13 LEU HD12 . 25529 1 78 . 1 1 13 13 LEU HD13 H 1 0.9200 0.0000 . 1 . . . A 13 LEU HD13 . 25529 1 79 . 1 1 13 13 LEU HD21 H 1 0.9900 0.0000 . 1 . . . A 13 LEU HD21 . 25529 1 80 . 1 1 13 13 LEU HD22 H 1 0.9900 0.0000 . 1 . . . A 13 LEU HD22 . 25529 1 81 . 1 1 13 13 LEU HD23 H 1 0.9900 0.0000 . 1 . . . A 13 LEU HD23 . 25529 1 82 . 1 1 14 14 LYS H H 1 8.3400 0.0000 . 1 . . . A 14 LYS H . 25529 1 83 . 1 1 14 14 LYS HA H 1 3.8600 0.0000 . 1 . . . A 14 LYS HA . 25529 1 84 . 1 1 14 14 LYS HB2 H 1 1.8900 0.0000 . 1 . . . A 14 LYS HB2 . 25529 1 85 . 1 1 14 14 LYS HG2 H 1 1.3800 0.0000 . 1 . . . A 14 LYS HG2 . 25529 1 86 . 1 1 14 14 LYS HD2 H 1 1.6800 0.0000 . 1 . . . A 14 LYS HD2 . 25529 1 87 . 1 1 14 14 LYS HE2 H 1 2.9200 0.0000 . 1 . . . A 14 LYS HE2 . 25529 1 88 . 1 1 14 14 LYS HZ1 H 1 7.4900 0.0000 . 1 . . . A 14 LYS HZ1 . 25529 1 89 . 1 1 14 14 LYS HZ2 H 1 7.4900 0.0000 . 1 . . . A 14 LYS HZ2 . 25529 1 90 . 1 1 14 14 LYS HZ3 H 1 7.4900 0.0000 . 1 . . . A 14 LYS HZ3 . 25529 1 91 . 1 1 15 15 ASN H H 1 7.7200 0.0000 . 1 . . . A 15 ASN H . 25529 1 92 . 1 1 15 15 ASN HA H 1 4.4900 0.0000 . 1 . . . A 15 ASN HA . 25529 1 93 . 1 1 15 15 ASN HB2 H 1 2.9300 0.0000 . 1 . . . A 15 ASN HB2 . 25529 1 94 . 1 1 15 15 ASN HD21 H 1 7.6200 0.0000 . 1 . . . A 15 ASN HD21 . 25529 1 95 . 1 1 15 15 ASN HD22 H 1 6.8500 0.0000 . 1 . . . A 15 ASN HD22 . 25529 1 96 . 1 1 16 16 LEU H H 1 7.9700 0.0000 . 1 . . . A 16 LEU H . 25529 1 97 . 1 1 16 16 LEU HA H 1 4.1900 0.0000 . 1 . . . A 16 LEU HA . 25529 1 98 . 1 1 16 16 LEU HB2 H 1 1.6900 0.0000 . 1 . . . A 16 LEU HB2 . 25529 1 99 . 1 1 16 16 LEU HG H 1 1.6800 0.0000 . 1 . . . A 16 LEU HG . 25529 1 100 . 1 1 16 16 LEU HD11 H 1 0.7890 0.0000 . 1 . . . A 16 LEU HD11 . 25529 1 101 . 1 1 16 16 LEU HD12 H 1 0.7890 0.0000 . 1 . . . A 16 LEU HD12 . 25529 1 102 . 1 1 16 16 LEU HD13 H 1 0.7890 0.0000 . 1 . . . A 16 LEU HD13 . 25529 1 103 . 1 1 16 16 LEU HD21 H 1 0.9000 0.0000 . 1 . . . A 16 LEU HD21 . 25529 1 104 . 1 1 16 16 LEU HD22 H 1 0.9000 0.0000 . 1 . . . A 16 LEU HD22 . 25529 1 105 . 1 1 16 16 LEU HD23 H 1 0.9000 0.0000 . 1 . . . A 16 LEU HD23 . 25529 1 106 . 1 1 17 17 ILE H H 1 7.8400 0.0000 . 1 . . . A 17 ILE H . 25529 1 107 . 1 1 17 17 ILE HA H 1 3.9400 0.0000 . 1 . . . A 17 ILE HA . 25529 1 108 . 1 1 17 17 ILE HB H 1 1.9500 0.0000 . 1 . . . A 17 ILE HB . 25529 1 109 . 1 1 17 17 ILE HG12 H 1 0.9300 0.0000 . 1 . . . A 17 ILE HG12 . 25529 1 110 . 1 1 17 17 ILE HG21 H 1 1.4800 0.0000 . 1 . . . A 17 ILE HG21 . 25529 1 111 . 1 1 17 17 ILE HG22 H 1 1.4800 0.0000 . 1 . . . A 17 ILE HG22 . 25529 1 112 . 1 1 17 17 ILE HG23 H 1 1.4800 0.0000 . 1 . . . A 17 ILE HG23 . 25529 1 113 . 1 1 17 17 ILE HD11 H 1 0.8600 0.0000 . 1 . . . A 17 ILE HD11 . 25529 1 114 . 1 1 17 17 ILE HD12 H 1 0.8600 0.0000 . 1 . . . A 17 ILE HD12 . 25529 1 115 . 1 1 17 17 ILE HD13 H 1 0.8600 0.0000 . 1 . . . A 17 ILE HD13 . 25529 1 116 . 1 1 18 18 LYS H H 1 7.9700 0.0000 . 1 . . . A 18 LYS H . 25529 1 117 . 1 1 18 18 LYS HA H 1 4.2300 0.0000 . 1 . . . A 18 LYS HA . 25529 1 118 . 1 1 18 18 LYS HB2 H 1 1.8700 0.0000 . 1 . . . A 18 LYS HB2 . 25529 1 119 . 1 1 18 18 LYS HG2 H 1 1.4900 0.0000 . 1 . . . A 18 LYS HG2 . 25529 1 120 . 1 1 18 18 LYS HE2 H 1 3.0000 0.0000 . 1 . . . A 18 LYS HE2 . 25529 1 121 . 1 1 18 18 LYS HZ1 H 1 7.4400 0.0000 . 1 . . . A 18 LYS HZ1 . 25529 1 122 . 1 1 18 18 LYS HZ2 H 1 7.4400 0.0000 . 1 . . . A 18 LYS HZ2 . 25529 1 123 . 1 1 18 18 LYS HZ3 H 1 7.4400 0.0000 . 1 . . . A 18 LYS HZ3 . 25529 1 stop_ save_