################################### # 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 30486 _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' . . . 30486 1 2 '2D 1H-1H NOESY' . . . 30486 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 8.445 0.00 . . . . . . A 1 GLY H1 . 30486 1 2 . 1 1 1 1 GLY HA2 H 1 3.619 0.00 . . . . . . A 1 GLY HA2 . 30486 1 3 . 1 1 1 1 GLY HA3 H 1 4.144 0.00 . . . . . . A 1 GLY HA3 . 30486 1 4 . 1 1 2 2 SER H H 1 7.792 0.00 . . . . . . A 2 SER H . 30486 1 5 . 1 1 2 2 SER HA H 1 4.596 0.00 . . . . . . A 2 SER HA . 30486 1 6 . 1 1 2 2 SER HB2 H 1 3.721 0.00 . . . . . . A 2 SER HB2 . 30486 1 7 . 1 1 2 2 SER HB3 H 1 3.721 0.00 . . . . . . A 2 SER HB3 . 30486 1 8 . 1 1 3 3 LYS H H 1 8.528 0.00 . . . . . . A 3 LYS H . 30486 1 9 . 1 1 3 3 LYS HA H 1 4.457 0.00 . . . . . . A 3 LYS HA . 30486 1 10 . 1 1 3 3 LYS HB2 H 1 1.523 0.01 . . . . . . A 3 LYS HB2 . 30486 1 11 . 1 1 3 3 LYS HB3 H 1 1.523 0.01 . . . . . . A 3 LYS HB3 . 30486 1 12 . 1 1 3 3 LYS HG2 H 1 1.043 0.01 . . . . . . A 3 LYS HG2 . 30486 1 13 . 1 1 3 3 LYS HG3 H 1 1.043 0.01 . . . . . . A 3 LYS HG3 . 30486 1 14 . 1 1 3 3 LYS HD2 H 1 1.250 0.00 . . . . . . A 3 LYS HD2 . 30486 1 15 . 1 1 3 3 LYS HD3 H 1 1.250 0.00 . . . . . . A 3 LYS HD3 . 30486 1 16 . 1 1 3 3 LYS HE2 H 1 2.825 0.00 . . . . . . A 3 LYS HE2 . 30486 1 17 . 1 1 3 3 LYS HE3 H 1 2.825 0.00 . . . . . . A 3 LYS HE3 . 30486 1 18 . 1 1 3 3 LYS HZ1 H 1 7.585 0.00 . . . . . . A 3 LYS HZ1 . 30486 1 19 . 1 1 3 3 LYS HZ2 H 1 7.585 0.00 . . . . . . A 3 LYS HZ2 . 30486 1 20 . 1 1 3 3 LYS HZ3 H 1 7.585 0.00 . . . . . . A 3 LYS HZ3 . 30486 1 21 . 1 1 4 4 ARG H H 1 8.580 0.00 . . . . . . A 4 ARG H . 30486 1 22 . 1 1 4 4 ARG HA H 1 4.392 0.00 . . . . . . A 4 ARG HA . 30486 1 23 . 1 1 4 4 ARG HB2 H 1 1.461 0.00 . . . . . . A 4 ARG HB2 . 30486 1 24 . 1 1 4 4 ARG HB3 H 1 1.342 0.00 . . . . . . A 4 ARG HB3 . 30486 1 25 . 1 1 4 4 ARG HG2 H 1 0.921 0.00 . . . . . . A 4 ARG HG2 . 30486 1 26 . 1 1 4 4 ARG HG3 H 1 0.921 0.00 . . . . . . A 4 ARG HG3 . 30486 1 27 . 1 1 4 4 ARG HD2 H 1 3.027 0.01 . . . . . . A 4 ARG HD2 . 30486 1 28 . 1 1 4 4 ARG HD3 H 1 3.027 0.01 . . . . . . A 4 ARG HD3 . 30486 1 29 . 1 1 4 4 ARG HE H 1 7.192 0.00 . . . . . . A 4 ARG HE . 30486 1 30 . 1 1 5 5 PHE H H 1 8.546 0.00 . . . . . . A 5 PHE H . 30486 1 31 . 1 1 5 5 PHE HA H 1 5.166 0.00 . . . . . . A 5 PHE HA . 30486 1 32 . 1 1 5 5 PHE HB2 H 1 3.239 0.00 . . . . . . A 5 PHE HB2 . 30486 1 33 . 1 1 5 5 PHE HB3 H 1 2.771 0.01 . . . . . . A 5 PHE HB3 . 30486 1 34 . 1 1 6 6 ARG H H 1 9.301 0.00 . . . . . . A 6 ARG H . 30486 1 35 . 1 1 6 6 ARG HA H 1 4.888 0.01 . . . . . . A 6 ARG HA . 30486 1 36 . 1 1 6 6 ARG HB2 H 1 1.794 0.01 . . . . . . A 6 ARG HB2 . 30486 1 37 . 1 1 6 6 ARG HB3 H 1 1.696 0.00 . . . . . . A 6 ARG HB3 . 30486 1 38 . 1 1 6 6 ARG HG2 H 1 1.518 0.00 . . . . . . A 6 ARG HG2 . 30486 1 39 . 1 1 6 6 ARG HG3 H 1 1.458 0.01 . . . . . . A 6 ARG HG3 . 30486 1 40 . 1 1 6 6 ARG HD2 H 1 3.041 0.00 . . . . . . A 6 ARG HD2 . 30486 1 41 . 1 1 6 6 ARG HD3 H 1 2.924 0.01 . . . . . . A 6 ARG HD3 . 30486 1 42 . 1 1 6 6 ARG HE H 1 7.030 0.00 . . . . . . A 6 ARG HE . 30486 1 43 . 1 1 7 7 DPR HA H 1 4.733 0.00 . . . . . . A 7 DPR HA . 30486 1 44 . 1 1 7 7 DPR HB2 H 1 2.095 0.00 . . . . . . A 7 DPR HB2 . 30486 1 45 . 1 1 7 7 DPR HB3 H 1 2.252 0.00 . . . . . . A 7 DPR HB3 . 30486 1 46 . 1 1 7 7 DPR HD2 H 1 3.471 0.00 . . . . . . A 7 DPR HD2 . 30486 1 47 . 1 1 7 7 DPR HD3 H 1 3.816 0.00 . . . . . . A 7 DPR HD3 . 30486 1 48 . 1 1 7 7 DPR HG2 H 1 1.853 0.00 . . . . . . A 7 DPR HG2 . 30486 1 49 . 1 1 7 7 DPR HG3 H 1 1.955 0.00 . . . . . . A 7 DPR HG3 . 30486 1 50 . 1 1 8 8 PRO HA H 1 4.498 0.00 . . . . . . A 8 PRO HA . 30486 1 51 . 1 1 8 8 PRO HB2 H 1 2.198 0.01 . . . . . . A 8 PRO HB2 . 30486 1 52 . 1 1 8 8 PRO HB3 H 1 2.198 0.01 . . . . . . A 8 PRO HB3 . 30486 1 53 . 1 1 8 8 PRO HG2 H 1 1.906 0.00 . . . . . . A 8 PRO HG2 . 30486 1 54 . 1 1 8 8 PRO HG3 H 1 1.906 0.00 . . . . . . A 8 PRO HG3 . 30486 1 55 . 1 1 8 8 PRO HD2 H 1 3.948 0.00 . . . . . . A 8 PRO HD2 . 30486 1 56 . 1 1 8 8 PRO HD3 H 1 3.709 0.00 . . . . . . A 8 PRO HD3 . 30486 1 57 . 1 1 9 9 ILE H H 1 7.711 0.13 . . . . . . A 9 ILE H . 30486 1 58 . 1 1 9 9 ILE HA H 1 4.060 0.00 . . . . . . A 9 ILE HA . 30486 1 59 . 1 1 9 9 ILE HB H 1 2.081 0.00 . . . . . . A 9 ILE HB . 30486 1 60 . 1 1 9 9 ILE HG12 H 1 1.237 0.00 . . . . . . A 9 ILE HG12 . 30486 1 61 . 1 1 9 9 ILE HG21 H 1 0.805 0.00 . . . . . . A 9 ILE HG21 . 30486 1 62 . 1 1 9 9 ILE HG22 H 1 0.805 0.00 . . . . . . A 9 ILE HG22 . 30486 1 63 . 1 1 9 9 ILE HG23 H 1 0.805 0.00 . . . . . . A 9 ILE HG23 . 30486 1 64 . 1 1 9 9 ILE HD11 H 1 0.702 0.00 . . . . . . A 9 ILE HD11 . 30486 1 65 . 1 1 9 9 ILE HD12 H 1 0.702 0.00 . . . . . . A 9 ILE HD12 . 30486 1 66 . 1 1 9 9 ILE HD13 H 1 0.702 0.00 . . . . . . A 9 ILE HD13 . 30486 1 67 . 1 1 10 10 ILE H H 1 8.294 0.00 . . . . . . A 10 ILE H . 30486 1 68 . 1 1 10 10 ILE HA H 1 4.319 0.00 . . . . . . A 10 ILE HA . 30486 1 69 . 1 1 10 10 ILE HB H 1 1.464 0.00 . . . . . . A 10 ILE HB . 30486 1 70 . 1 1 10 10 ILE HG12 H 1 1.317 0.00 . . . . . . A 10 ILE HG12 . 30486 1 71 . 1 1 10 10 ILE HG13 H 1 1.317 0.00 . . . . . . A 10 ILE HG13 . 30486 1 72 . 1 1 10 10 ILE HG21 H 1 0.697 0.00 . . . . . . A 10 ILE HG21 . 30486 1 73 . 1 1 10 10 ILE HG22 H 1 0.697 0.00 . . . . . . A 10 ILE HG22 . 30486 1 74 . 1 1 10 10 ILE HG23 H 1 0.697 0.00 . . . . . . A 10 ILE HG23 . 30486 1 75 . 1 1 10 10 ILE HD11 H 1 0.531 0.00 . . . . . . A 10 ILE HD11 . 30486 1 76 . 1 1 10 10 ILE HD12 H 1 0.531 0.00 . . . . . . A 10 ILE HD12 . 30486 1 77 . 1 1 10 10 ILE HD13 H 1 0.531 0.00 . . . . . . A 10 ILE HD13 . 30486 1 78 . 1 1 11 11 PHE H H 1 8.938 0.00 . . . . . . A 11 PHE H . 30486 1 79 . 1 1 11 11 PHE HA H 1 4.686 0.00 . . . . . . A 11 PHE HA . 30486 1 80 . 1 1 11 11 PHE HB2 H 1 2.854 0.00 . . . . . . A 11 PHE HB2 . 30486 1 81 . 1 1 11 11 PHE HB3 H 1 2.854 0.00 . . . . . . A 11 PHE HB3 . 30486 1 82 . 1 1 11 11 PHE HD1 H 1 6.975 0.00 . . . . . . A 11 PHE HD1 . 30486 1 83 . 1 1 11 11 PHE HD2 H 1 6.975 0.00 . . . . . . A 11 PHE HD2 . 30486 1 84 . 1 1 11 11 PHE HE1 H 1 7.116 0.00 . . . . . . A 11 PHE HE1 . 30486 1 85 . 1 1 11 11 PHE HE2 H 1 7.116 0.00 . . . . . . A 11 PHE HE2 . 30486 1 86 . 1 1 12 12 ASN H H 1 8.659 0.00 . . . . . . A 12 ASN H . 30486 1 87 . 1 1 12 12 ASN HA H 1 4.492 0.19 . . . . . . A 12 ASN HA . 30486 1 88 . 1 1 12 12 ASN HB2 H 1 2.566 0.01 . . . . . . A 12 ASN HB2 . 30486 1 89 . 1 1 12 12 ASN HB3 H 1 2.449 0.01 . . . . . . A 12 ASN HB3 . 30486 1 90 . 1 1 12 12 ASN HD21 H 1 6.730 0.00 . . . . . . A 12 ASN HD21 . 30486 1 91 . 1 1 12 12 ASN HD22 H 1 7.452 0.00 . . . . . . A 12 ASN HD22 . 30486 1 92 . 1 1 13 13 GLU H H 1 8.575 0.00 . . . . . . A 13 GLU H . 30486 1 93 . 1 1 13 13 GLU HA H 1 4.435 0.00 . . . . . . A 13 GLU HA . 30486 1 94 . 1 1 13 13 GLU HB2 H 1 1.865 0.00 . . . . . . A 13 GLU HB2 . 30486 1 95 . 1 1 13 13 GLU HB3 H 1 1.780 0.00 . . . . . . A 13 GLU HB3 . 30486 1 96 . 1 1 13 13 GLU HG2 H 1 2.117 0.00 . . . . . . A 13 GLU HG2 . 30486 1 97 . 1 1 13 13 GLU HG3 H 1 2.038 0.00 . . . . . . A 13 GLU HG3 . 30486 1 98 . 1 1 14 14 ARG H H 1 9.339 0.00 . . . . . . A 14 ARG H . 30486 1 99 . 1 1 14 14 ARG HA H 1 3.887 0.00 . . . . . . A 14 ARG HA . 30486 1 100 . 1 1 14 14 ARG HB2 H 1 1.924 0.01 . . . . . . A 14 ARG HB2 . 30486 1 101 . 1 1 14 14 ARG HB3 H 1 1.924 0.01 . . . . . . A 14 ARG HB3 . 30486 1 102 . 1 1 14 14 ARG HG2 H 1 1.548 0.00 . . . . . . A 14 ARG HG2 . 30486 1 103 . 1 1 14 14 ARG HG3 H 1 1.548 0.00 . . . . . . A 14 ARG HG3 . 30486 1 104 . 1 1 14 14 ARG HD2 H 1 3.177 0.00 . . . . . . A 14 ARG HD2 . 30486 1 105 . 1 1 14 14 ARG HD3 H 1 3.177 0.00 . . . . . . A 14 ARG HD3 . 30486 1 106 . 1 1 14 14 ARG HE H 1 7.293 0.00 . . . . . . A 14 ARG HE . 30486 1 stop_ save_