################################### # 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 30487 _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 TOCSY' . . . 30487 1 2 '2D 1H-1H NOESY' . . . 30487 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 H H 1 8.354 0.00 . . . . . . A 1 GLY H1 . 30487 1 2 . 1 1 1 1 GLY HA2 H 1 3.740 0.00 . . . . . . A 1 GLY HA2 . 30487 1 3 . 1 1 1 1 GLY HA3 H 1 3.970 0.00 . . . . . . A 1 GLY HA3 . 30487 1 4 . 1 1 1 1 GLY N N 15 101.565 0.00 . . . . . . A 1 GLY N . 30487 1 5 . 1 1 2 2 SER H H 1 8.159 0.00 . . . . . . A 2 SER H . 30487 1 6 . 1 1 2 2 SER HA H 1 4.349 0.00 . . . . . . A 2 SER HA . 30487 1 7 . 1 1 2 2 SER HB2 H 1 3.817 0.00 . . . . . . A 2 SER HB2 . 30487 1 8 . 1 1 2 2 SER HB3 H 1 3.878 0.00 . . . . . . A 2 SER HB3 . 30487 1 9 . 1 1 2 2 SER N N 15 112.870 0.00 . . . . . . A 2 SER N . 30487 1 10 . 1 1 3 3 LYS H H 1 8.276 0.00 . . . . . . A 3 LYS H . 30487 1 11 . 1 1 3 3 LYS HA H 1 4.264 0.00 . . . . . . A 3 LYS HA . 30487 1 12 . 1 1 3 3 LYS HB2 H 1 1.580 0.01 . . . . . . A 3 LYS HB2 . 30487 1 13 . 1 1 3 3 LYS HB3 H 1 1.580 0.01 . . . . . . A 3 LYS HB3 . 30487 1 14 . 1 1 3 3 LYS HG2 H 1 1.209 0.00 . . . . . . A 3 LYS HG2 . 30487 1 15 . 1 1 3 3 LYS HG3 H 1 1.209 0.00 . . . . . . A 3 LYS HG3 . 30487 1 16 . 1 1 3 3 LYS HD2 H 1 1.321 0.00 . . . . . . A 3 LYS HD2 . 30487 1 17 . 1 1 3 3 LYS HD3 H 1 1.321 0.00 . . . . . . A 3 LYS HD3 . 30487 1 18 . 1 1 3 3 LYS HE2 H 1 2.865 0.00 . . . . . . A 3 LYS HE2 . 30487 1 19 . 1 1 3 3 LYS HE3 H 1 2.865 0.00 . . . . . . A 3 LYS HE3 . 30487 1 20 . 1 1 3 3 LYS HZ1 H 1 7.566 0.00 . . . . . . A 3 LYS HZ1 . 30487 1 21 . 1 1 3 3 LYS HZ2 H 1 7.566 0.00 . . . . . . A 3 LYS HZ2 . 30487 1 22 . 1 1 3 3 LYS HZ3 H 1 7.566 0.00 . . . . . . A 3 LYS HZ3 . 30487 1 23 . 1 1 3 3 LYS N N 15 127.012 0.00 . . . . . . A 3 LYS N . 30487 1 24 . 1 1 4 4 ARG H H 1 8.286 0.00 . . . . . . A 4 ARG H . 30487 1 25 . 1 1 4 4 ARG HA H 1 4.458 0.00 . . . . . . A 4 ARG HA . 30487 1 26 . 1 1 4 4 ARG HB2 H 1 1.462 0.00 . . . . . . A 4 ARG HB2 . 30487 1 27 . 1 1 4 4 ARG HG2 H 1 1.203 0.00 . . . . . . A 4 ARG HG2 . 30487 1 28 . 1 1 4 4 ARG HG3 H 1 1.301 0.00 . . . . . . A 4 ARG HG3 . 30487 1 29 . 1 1 4 4 ARG HD2 H 1 2.946 0.00 . . . . . . A 4 ARG HD2 . 30487 1 30 . 1 1 4 4 ARG HD3 H 1 2.946 0.00 . . . . . . A 4 ARG HD3 . 30487 1 31 . 1 1 4 4 ARG HE H 1 7.135 0.00 . . . . . . A 4 ARG HE . 30487 1 32 . 1 1 4 4 ARG N N 15 125.773 0.00 . . . . . . A 4 ARG N . 30487 1 33 . 1 1 5 5 PHE H H 1 8.533 0.00 . . . . . . A 5 PHE H . 30487 1 34 . 1 1 5 5 PHE HA H 1 4.650 0.00 . . . . . . A 5 PHE HA . 30487 1 35 . 1 1 5 5 PHE HB2 H 1 2.865 0.00 . . . . . . A 5 PHE HB2 . 30487 1 36 . 1 1 5 5 PHE HB3 H 1 2.947 0.00 . . . . . . A 5 PHE HB3 . 30487 1 37 . 1 1 5 5 PHE HD1 H 1 7.193 0.01 . . . . . . A 5 PHE HD1 . 30487 1 38 . 1 1 5 5 PHE HD2 H 1 7.193 0.01 . . . . . . A 5 PHE HD2 . 30487 1 39 . 1 1 6 6 ARG H H 1 8.339 0.00 . . . . . . A 6 ARG H . 30487 1 40 . 1 1 6 6 ARG HA H 1 4.555 0.00 . . . . . . A 6 ARG HA . 30487 1 41 . 1 1 6 6 ARG HB2 H 1 1.518 0.00 . . . . . . A 6 ARG HB2 . 30487 1 42 . 1 1 6 6 ARG HB3 H 1 1.612 0.01 . . . . . . A 6 ARG HB3 . 30487 1 43 . 1 1 6 6 ARG HG2 H 1 1.355 0.00 . . . . . . A 6 ARG HG2 . 30487 1 44 . 1 1 6 6 ARG HG3 H 1 1.437 0.00 . . . . . . A 6 ARG HG3 . 30487 1 45 . 1 1 6 6 ARG HD2 H 1 3.029 0.00 . . . . . . A 6 ARG HD2 . 30487 1 46 . 1 1 6 6 ARG HD3 H 1 3.029 0.00 . . . . . . A 6 ARG HD3 . 30487 1 47 . 1 1 6 6 ARG HE H 1 7.208 0.00 . . . . . . A 6 ARG HE . 30487 1 48 . 1 1 6 6 ARG N N 15 126.319 0.00 . . . . . . A 6 ARG N . 30487 1 49 . 1 1 7 7 PHE H H 1 8.693 0.00 . . . . . . A 7 PHE H . 30487 1 50 . 1 1 7 7 PHE HA H 1 4.994 0.00 . . . . . . A 7 PHE HA . 30487 1 51 . 1 1 7 7 PHE HB2 H 1 2.819 0.00 . . . . . . A 7 PHE HB2 . 30487 1 52 . 1 1 7 7 PHE HB3 H 1 2.969 0.00 . . . . . . A 7 PHE HB3 . 30487 1 53 . 1 1 7 7 PHE HD1 H 1 7.269 0.00 . . . . . . A 7 PHE HD1 . 30487 1 54 . 1 1 7 7 PHE HD2 H 1 7.269 0.00 . . . . . . A 7 PHE HD2 . 30487 1 55 . 1 1 7 7 PHE N N 15 131.185 0.00 . . . . . . A 7 PHE N . 30487 1 56 . 1 1 8 8 DPR HA H 1 4.541 0.00 . . . . . . A 8 DPR HA . 30487 1 57 . 1 1 8 8 DPR HB2 H 1 2.123 0.00 . . . . . . A 8 DPR HB2 . 30487 1 58 . 1 1 8 8 DPR HB3 H 1 1.945 0.00 . . . . . . A 8 DPR HB3 . 30487 1 59 . 1 1 8 8 DPR HD3 H 1 3.421 0.01 . . . . . . A 8 DPR HD3 . 30487 1 60 . 1 1 8 8 DPR HG2 H 1 1.782 0.00 . . . . . . A 8 DPR HG2 . 30487 1 61 . 1 1 8 8 DPR HG3 H 1 1.750 0.00 . . . . . . A 8 DPR HG3 . 30487 1 62 . 1 1 9 9 PRO HA H 1 4.400 0.00 . . . . . . A 9 PRO HA . 30487 1 63 . 1 1 9 9 PRO HB2 H 1 2.037 0.00 . . . . . . A 9 PRO HB2 . 30487 1 64 . 1 1 9 9 PRO HB3 H 1 2.166 0.00 . . . . . . A 9 PRO HB3 . 30487 1 65 . 1 1 9 9 PRO HG2 H 1 1.947 0.00 . . . . . . A 9 PRO HG2 . 30487 1 66 . 1 1 9 9 PRO HG3 H 1 2.003 0.00 . . . . . . A 9 PRO HG3 . 30487 1 67 . 1 1 9 9 PRO HD2 H 1 3.619 0.00 . . . . . . A 9 PRO HD2 . 30487 1 68 . 1 1 9 9 PRO HD3 H 1 3.920 0.00 . . . . . . A 9 PRO HD3 . 30487 1 69 . 1 1 10 10 GLU H H 1 7.841 0.00 . . . . . . A 10 GLU H . 30487 1 70 . 1 1 10 10 GLU HA H 1 4.280 0.00 . . . . . . A 10 GLU HA . 30487 1 71 . 1 1 10 10 GLU HB2 H 1 2.032 0.01 . . . . . . A 10 GLU HB2 . 30487 1 72 . 1 1 10 10 GLU HG2 H 1 2.173 0.00 . . . . . . A 10 GLU HG2 . 30487 1 73 . 1 1 10 10 GLU HG3 H 1 2.292 0.00 . . . . . . A 10 GLU HG3 . 30487 1 74 . 1 1 10 10 GLU N N 15 122.271 0.00 . . . . . . A 10 GLU N . 30487 1 75 . 1 1 11 11 ILE H H 1 8.317 0.00 . . . . . . A 11 ILE H . 30487 1 76 . 1 1 11 11 ILE HA H 1 4.212 0.00 . . . . . . A 11 ILE HA . 30487 1 77 . 1 1 11 11 ILE HG12 H 1 0.945 0.00 . . . . . . A 11 ILE HG12 . 30487 1 78 . 1 1 11 11 ILE HG13 H 1 0.945 0.00 . . . . . . A 11 ILE HG13 . 30487 1 79 . 1 1 11 11 ILE HD11 H 1 0.555 0.00 . . . . . . A 11 ILE HD11 . 30487 1 80 . 1 1 11 11 ILE HD12 H 1 0.555 0.00 . . . . . . A 11 ILE HD12 . 30487 1 81 . 1 1 11 11 ILE HD13 H 1 0.555 0.00 . . . . . . A 11 ILE HD13 . 30487 1 82 . 1 1 11 11 ILE N N 15 127.344 0.00 . . . . . . A 11 ILE N . 30487 1 83 . 1 1 12 12 ILE H H 1 8.354 0.00 . . . . . . A 12 ILE H . 30487 1 84 . 1 1 12 12 ILE HA H 1 4.208 0.00 . . . . . . A 12 ILE HA . 30487 1 85 . 1 1 12 12 ILE HD11 H 1 0.447 0.00 . . . . . . A 12 ILE HD11 . 30487 1 86 . 1 1 12 12 ILE HD12 H 1 0.447 0.00 . . . . . . A 12 ILE HD12 . 30487 1 87 . 1 1 12 12 ILE HD13 H 1 0.447 0.00 . . . . . . A 12 ILE HD13 . 30487 1 88 . 1 1 13 13 PHE H H 1 8.532 0.00 . . . . . . A 13 PHE H . 30487 1 89 . 1 1 13 13 PHE HA H 1 4.784 0.01 . . . . . . A 13 PHE HA . 30487 1 90 . 1 1 13 13 PHE HB2 H 1 2.911 0.00 . . . . . . A 13 PHE HB2 . 30487 1 91 . 1 1 13 13 PHE HB3 H 1 3.010 0.00 . . . . . . A 13 PHE HB3 . 30487 1 92 . 1 1 13 13 PHE HD1 H 1 7.097 0.00 . . . . . . A 13 PHE HD1 . 30487 1 93 . 1 1 13 13 PHE HD2 H 1 7.097 0.00 . . . . . . A 13 PHE HD2 . 30487 1 94 . 1 1 14 14 ASN H H 1 8.450 0.00 . . . . . . A 14 ASN H . 30487 1 95 . 1 1 14 14 ASN HA H 1 4.637 0.00 . . . . . . A 14 ASN HA . 30487 1 96 . 1 1 14 14 ASN HB2 H 1 2.769 0.00 . . . . . . A 14 ASN HB2 . 30487 1 97 . 1 1 14 14 ASN HB3 H 1 2.769 0.00 . . . . . . A 14 ASN HB3 . 30487 1 98 . 1 1 14 14 ASN HD21 H 1 6.913 0.00 . . . . . . A 14 ASN HD21 . 30487 1 99 . 1 1 14 14 ASN HD22 H 1 7.678 0.00 . . . . . . A 14 ASN HD22 . 30487 1 100 . 1 1 14 14 ASN N N 15 122.413 0.00 . . . . . . A 14 ASN N . 30487 1 101 . 1 1 15 15 GLU H H 1 8.689 0.00 . . . . . . A 15 GLU H . 30487 1 102 . 1 1 15 15 GLU HA H 1 4.095 0.00 . . . . . . A 15 GLU HA . 30487 1 103 . 1 1 15 15 GLU HB2 H 1 1.920 0.00 . . . . . . A 15 GLU HB2 . 30487 1 104 . 1 1 15 15 GLU HB3 H 1 1.982 0.00 . . . . . . A 15 GLU HB3 . 30487 1 105 . 1 1 15 15 GLU HG2 H 1 2.206 0.00 . . . . . . A 15 GLU HG2 . 30487 1 106 . 1 1 15 15 GLU HG3 H 1 2.206 0.00 . . . . . . A 15 GLU HG3 . 30487 1 107 . 1 1 15 15 GLU N N 15 123.857 0.00 . . . . . . A 15 GLU N . 30487 1 108 . 1 1 16 16 ARG H H 1 8.390 0.00 . . . . . . A 16 ARG H . 30487 1 109 . 1 1 16 16 ARG HA H 1 4.201 0.00 . . . . . . A 16 ARG HA . 30487 1 110 . 1 1 16 16 ARG HB2 H 1 1.725 0.00 . . . . . . A 16 ARG HB2 . 30487 1 111 . 1 1 16 16 ARG HB3 H 1 1.843 0.01 . . . . . . A 16 ARG HB3 . 30487 1 112 . 1 1 16 16 ARG HG2 H 1 1.565 0.00 . . . . . . A 16 ARG HG2 . 30487 1 113 . 1 1 16 16 ARG HG3 H 1 1.565 0.00 . . . . . . A 16 ARG HG3 . 30487 1 114 . 1 1 16 16 ARG HD2 H 1 3.116 0.00 . . . . . . A 16 ARG HD2 . 30487 1 115 . 1 1 16 16 ARG HD3 H 1 3.116 0.00 . . . . . . A 16 ARG HD3 . 30487 1 116 . 1 1 16 16 ARG HE H 1 7.223 0.00 . . . . . . A 16 ARG HE . 30487 1 117 . 1 1 16 16 ARG N N 15 121.601 0.00 . . . . . . A 16 ARG N . 30487 1 stop_ save_