################################### # 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 30524 _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 $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' . . . 30524 1 2 '2D 1H-1H TOCSY' . . . 30524 1 3 '2D 1H-15N HSQC' . . . 30524 1 4 '2D 1H-13C HSQC' . . . 30524 1 5 '2D DQF-COSY' . . . 30524 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.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 HA2 H 1 4.0460 . . . . . . . A 1 GLY HA2 . 30524 1 2 . 1 1 1 1 GLY HA3 H 1 3.9890 . . . . . . . A 1 GLY HA3 . 30524 1 3 . 1 1 1 1 GLY CA C 13 43.7066 . . . . . . . A 1 GLY CA . 30524 1 4 . 1 1 2 2 LEU H H 1 8.6889 . . . . . . . A 2 LEU H . 30524 1 5 . 1 1 2 2 LEU HA H 1 4.3275 . . . . . . . A 2 LEU HA . 30524 1 6 . 1 1 2 2 LEU HB2 H 1 1.8220 . . . . . . . A 2 LEU HB2 . 30524 1 7 . 1 1 2 2 LEU HB3 H 1 1.8220 . . . . . . . A 2 LEU HB3 . 30524 1 8 . 1 1 2 2 LEU HG H 1 1.7160 . . . . . . . A 2 LEU HG . 30524 1 9 . 1 1 2 2 LEU HD11 H 1 1.0170 . . . . . . . A 2 LEU HD11 . 30524 1 10 . 1 1 2 2 LEU HD12 H 1 1.0170 . . . . . . . A 2 LEU HD12 . 30524 1 11 . 1 1 2 2 LEU HD13 H 1 1.0170 . . . . . . . A 2 LEU HD13 . 30524 1 12 . 1 1 2 2 LEU HD21 H 1 0.9620 . . . . . . . A 2 LEU HD21 . 30524 1 13 . 1 1 2 2 LEU HD22 H 1 0.9620 . . . . . . . A 2 LEU HD22 . 30524 1 14 . 1 1 2 2 LEU HD23 H 1 0.9620 . . . . . . . A 2 LEU HD23 . 30524 1 15 . 1 1 2 2 LEU CA C 13 56.7473 . . . . . . . A 2 LEU CA . 30524 1 16 . 1 1 2 2 LEU N N 15 121.3643 . . . . . . . A 2 LEU N . 30524 1 17 . 1 1 3 3 SER H H 1 8.4800 . . . . . . . A 3 SER H . 30524 1 18 . 1 1 3 3 SER HA H 1 4.1415 . . . . . . . A 3 SER HA . 30524 1 19 . 1 1 3 3 SER HB2 H 1 4.0230 . . . . . . . A 3 SER HB2 . 30524 1 20 . 1 1 3 3 SER HB3 H 1 4.0230 . . . . . . . A 3 SER HB3 . 30524 1 21 . 1 1 3 3 SER CA C 13 61.5810 . . . . . . . A 3 SER CA . 30524 1 22 . 1 1 3 3 SER CB C 13 62.7985 . . . . . . . A 3 SER CB . 30524 1 23 . 1 1 3 3 SER N N 15 114.5444 . . . . . . . A 3 SER N . 30524 1 24 . 1 1 4 4 LEU H H 1 8.0856 . . . . . . . A 4 LEU H . 30524 1 25 . 1 1 4 4 LEU HA H 1 4.2475 . . . . . . . A 4 LEU HA . 30524 1 26 . 1 1 4 4 LEU HB2 H 1 1.8560 . . . . . . . A 4 LEU HB2 . 30524 1 27 . 1 1 4 4 LEU HB3 H 1 1.7190 . . . . . . . A 4 LEU HB3 . 30524 1 28 . 1 1 4 4 LEU CA C 13 55.7954 . . . . . . . A 4 LEU CA . 30524 1 29 . 1 1 4 4 LEU N N 15 123.7161 . . . . . . . A 4 LEU N . 30524 1 30 . 1 1 5 5 LEU H H 1 7.7153 . . . . . . . A 5 LEU H . 30524 1 31 . 1 1 5 5 LEU HA H 1 4.0565 . . . . . . . A 5 LEU HA . 30524 1 32 . 1 1 5 5 LEU HB2 H 1 1.8530 . . . . . . . A 5 LEU HB2 . 30524 1 33 . 1 1 5 5 LEU HB3 H 1 1.6550 . . . . . . . A 5 LEU HB3 . 30524 1 34 . 1 1 5 5 LEU CA C 13 58.1391 . . . . . . . A 5 LEU CA . 30524 1 35 . 1 1 5 5 LEU N N 15 117.9629 . . . . . . . A 5 LEU N . 30524 1 36 . 1 1 6 6 LEU H H 1 7.8267 . . . . . . . A 6 LEU H . 30524 1 37 . 1 1 6 6 LEU HA H 1 4.0955 . . . . . . . A 6 LEU HA . 30524 1 38 . 1 1 6 6 LEU HB2 H 1 1.7630 . . . . . . . A 6 LEU HB2 . 30524 1 39 . 1 1 6 6 LEU HB3 H 1 1.7630 . . . . . . . A 6 LEU HB3 . 30524 1 40 . 1 1 6 6 LEU HD11 H 1 0.9720 . . . . . . . A 6 LEU HD11 . 30524 1 41 . 1 1 6 6 LEU HD12 H 1 0.9720 . . . . . . . A 6 LEU HD12 . 30524 1 42 . 1 1 6 6 LEU HD13 H 1 0.9720 . . . . . . . A 6 LEU HD13 . 30524 1 43 . 1 1 6 6 LEU HD21 H 1 0.9720 . . . . . . . A 6 LEU HD21 . 30524 1 44 . 1 1 6 6 LEU HD22 H 1 0.9720 . . . . . . . A 6 LEU HD22 . 30524 1 45 . 1 1 6 6 LEU HD23 H 1 0.9720 . . . . . . . A 6 LEU HD23 . 30524 1 46 . 1 1 6 6 LEU CA C 13 58.2942 . . . . . . . A 6 LEU CA . 30524 1 47 . 1 1 6 6 LEU N N 15 117.6811 . . . . . . . A 6 LEU N . 30524 1 48 . 1 1 7 7 SER H H 1 7.9916 . . . . . . . A 7 SER H . 30524 1 49 . 1 1 7 7 SER HA H 1 4.1865 . . . . . . . A 7 SER HA . 30524 1 50 . 1 1 7 7 SER HB2 H 1 4.0670 . . . . . . . A 7 SER HB2 . 30524 1 51 . 1 1 7 7 SER HB3 H 1 4.0670 . . . . . . . A 7 SER HB3 . 30524 1 52 . 1 1 7 7 SER CA C 13 62.1019 . . . . . . . A 7 SER CA . 30524 1 53 . 1 1 7 7 SER N N 15 113.3354 . . . . . . . A 7 SER N . 30524 1 54 . 1 1 8 8 LEU H H 1 8.1900 . . . . . . . A 8 LEU H . 30524 1 55 . 1 1 8 8 LEU HA H 1 4.1720 . . . . . . . A 8 LEU HA . 30524 1 56 . 1 1 8 8 LEU HB2 H 1 1.8920 . . . . . . . A 8 LEU HB2 . 30524 1 57 . 1 1 8 8 LEU HB3 H 1 1.8920 . . . . . . . A 8 LEU HB3 . 30524 1 58 . 1 1 8 8 LEU CA C 13 57.8193 . . . . . . . A 8 LEU CA . 30524 1 59 . 1 1 8 8 LEU N N 15 122.3704 . . . . . . . A 8 LEU N . 30524 1 60 . 1 1 9 9 GLY H H 1 8.5477 . . . . . . . A 9 GLY H . 30524 1 61 . 1 1 9 9 GLY HA2 H 1 3.7005 . . . . . . . A 9 GLY HA2 . 30524 1 62 . 1 1 9 9 GLY HA3 H 1 3.7005 . . . . . . . A 9 GLY HA3 . 30524 1 63 . 1 1 9 9 GLY CA C 13 47.8772 . . . . . . . A 9 GLY CA . 30524 1 64 . 1 1 9 9 GLY N N 15 106.7604 . . . . . . . A 9 GLY N . 30524 1 65 . 1 1 10 10 LEU H H 1 8.4026 . . . . . . . A 10 LEU H . 30524 1 66 . 1 1 10 10 LEU HA H 1 4.1005 . . . . . . . A 10 LEU HA . 30524 1 67 . 1 1 10 10 LEU HB2 H 1 1.8800 . . . . . . . A 10 LEU HB2 . 30524 1 68 . 1 1 10 10 LEU HB3 H 1 1.8800 . . . . . . . A 10 LEU HB3 . 30524 1 69 . 1 1 10 10 LEU CA C 13 58.4494 . . . . . . . A 10 LEU CA . 30524 1 70 . 1 1 10 10 LEU N N 15 119.8174 . . . . . . . A 10 LEU N . 30524 1 71 . 1 1 11 11 LYS H H 1 7.7730 . . . . . . . A 11 LYS H . 30524 1 72 . 1 1 11 11 LYS HA H 1 4.1105 . . . . . . . A 11 LYS HA . 30524 1 73 . 1 1 11 11 LYS HB2 H 1 2.0565 . . . . . . . A 11 LYS HB2 . 30524 1 74 . 1 1 11 11 LYS HB3 H 1 2.0565 . . . . . . . A 11 LYS HB3 . 30524 1 75 . 1 1 11 11 LYS HG2 H 1 1.6430 . . . . . . . A 11 LYS HG2 . 30524 1 76 . 1 1 11 11 LYS HG3 H 1 1.4940 . . . . . . . A 11 LYS HG3 . 30524 1 77 . 1 1 11 11 LYS HD2 H 1 1.7340 . . . . . . . A 11 LYS HD2 . 30524 1 78 . 1 1 11 11 LYS HD3 H 1 1.7340 . . . . . . . A 11 LYS HD3 . 30524 1 79 . 1 1 11 11 LYS HE2 H 1 3.0260 . . . . . . . A 11 LYS HE2 . 30524 1 80 . 1 1 11 11 LYS HE3 H 1 3.0260 . . . . . . . A 11 LYS HE3 . 30524 1 81 . 1 1 11 11 LYS HZ1 H 1 7.4921 . . . . . . . A 11 LYS HZ1 . 30524 1 82 . 1 1 11 11 LYS HZ2 H 1 7.4921 . . . . . . . A 11 LYS HZ2 . 30524 1 83 . 1 1 11 11 LYS HZ3 H 1 7.4921 . . . . . . . A 11 LYS HZ3 . 30524 1 84 . 1 1 11 11 LYS CA C 13 58.2294 . . . . . . . A 11 LYS CA . 30524 1 85 . 1 1 11 11 LYS N N 15 119.4055 . . . . . . . A 11 LYS N . 30524 1 86 . 1 1 12 12 LEU H H 1 8.0052 . . . . . . . A 12 LEU H . 30524 1 87 . 1 1 12 12 LEU HA H 1 4.2160 . . . . . . . A 12 LEU HA . 30524 1 88 . 1 1 12 12 LEU HB2 H 1 1.9160 . . . . . . . A 12 LEU HB2 . 30524 1 89 . 1 1 12 12 LEU HB3 H 1 1.9160 . . . . . . . A 12 LEU HB3 . 30524 1 90 . 1 1 12 12 LEU HG H 1 1.6210 . . . . . . . A 12 LEU HG . 30524 1 91 . 1 1 12 12 LEU HD11 H 1 0.9470 . . . . . . . A 12 LEU HD11 . 30524 1 92 . 1 1 12 12 LEU HD12 H 1 0.9470 . . . . . . . A 12 LEU HD12 . 30524 1 93 . 1 1 12 12 LEU HD13 H 1 0.9470 . . . . . . . A 12 LEU HD13 . 30524 1 94 . 1 1 12 12 LEU HD21 H 1 0.9470 . . . . . . . A 12 LEU HD21 . 30524 1 95 . 1 1 12 12 LEU HD22 H 1 0.9470 . . . . . . . A 12 LEU HD22 . 30524 1 96 . 1 1 12 12 LEU HD23 H 1 0.9470 . . . . . . . A 12 LEU HD23 . 30524 1 97 . 1 1 12 12 LEU CA C 13 57.1360 . . . . . . . A 12 LEU CA . 30524 1 98 . 1 1 12 12 LEU N N 15 118.3065 . . . . . . . A 12 LEU N . 30524 1 99 . 1 1 13 13 LEU H H 1 7.9325 . . . . . . . A 13 LEU H . 30524 1 100 . 1 1 13 13 LEU HA H 1 4.2455 . . . . . . . A 13 LEU HA . 30524 1 101 . 1 1 13 13 LEU HB2 H 1 1.8330 . . . . . . . A 13 LEU HB2 . 30524 1 102 . 1 1 13 13 LEU HB3 H 1 1.8330 . . . . . . . A 13 LEU HB3 . 30524 1 103 . 1 1 13 13 LEU HG H 1 1.6490 . . . . . . . A 13 LEU HG . 30524 1 104 . 1 1 13 13 LEU HD11 H 1 0.9390 . . . . . . . A 13 LEU HD11 . 30524 1 105 . 1 1 13 13 LEU HD12 H 1 0.9390 . . . . . . . A 13 LEU HD12 . 30524 1 106 . 1 1 13 13 LEU HD13 H 1 0.9390 . . . . . . . A 13 LEU HD13 . 30524 1 107 . 1 1 13 13 LEU HD21 H 1 0.9390 . . . . . . . A 13 LEU HD21 . 30524 1 108 . 1 1 13 13 LEU HD22 H 1 0.9390 . . . . . . . A 13 LEU HD22 . 30524 1 109 . 1 1 13 13 LEU HD23 H 1 0.9390 . . . . . . . A 13 LEU HD23 . 30524 1 110 . 1 1 13 13 LEU CA C 13 57.8058 . . . . . . . A 13 LEU CA . 30524 1 111 . 1 1 13 13 LEU N N 15 118.0258 . . . . . . . A 13 LEU N . 30524 1 112 . 1 1 14 14 NH2 N N 15 104.6423 . . . . . . . A 14 NH2 N . 30524 1 113 . 1 1 14 14 NH2 HN1 H 1 7.1830 . . . . . . . A 14 NH2 HN1 . 30524 1 114 . 1 1 14 14 NH2 HN2 H 1 6.9760 . . . . . . . A 14 NH2 HN2 . 30524 1 stop_ save_