################################### # 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 30362 _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-15N HSQC' . . . 30362 1 2 '2D 1H-1H NOESY' . . . 30362 1 3 '2D 1H-1H TOCSY' . . . 30362 1 4 '2D 1H-1H NOESY' . . . 30362 1 5 '2D 1H-1H TOCSY' . . . 30362 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 HIS H H 1 9.105 0.01 . . . . . . A 1 HIS H1 . 30362 1 2 . 1 1 1 1 HIS HA H 1 4.815 0.00 . . . . . . A 1 HIS HA . 30362 1 3 . 1 1 1 1 HIS HB2 H 1 3.222 0.00 . . . . . . A 1 HIS HB2 . 30362 1 4 . 1 1 1 1 HIS HB3 H 1 3.222 0.00 . . . . . . A 1 HIS HB3 . 30362 1 5 . 1 1 1 1 HIS HD2 H 1 7.347 0.01 . . . . . . A 1 HIS HD2 . 30362 1 6 . 1 1 1 1 HIS HE1 H 1 8.647 0.01 . . . . . . A 1 HIS HE1 . 30362 1 7 . 1 1 1 1 HIS N N 15 127.469 0.00 . . . . . . A 1 HIS N . 30362 1 8 . 1 1 2 2 DPR HA H 1 4.497 0.00 . . . . . . A 2 DPR HA . 30362 1 9 . 1 1 2 2 DPR HB3 H 1 2.086 0.00 . . . . . . A 2 DPR HB3 . 30362 1 10 . 1 1 2 2 DPR HD2 H 1 3.968 0.00 . . . . . . A 2 DPR HD2 . 30362 1 11 . 1 1 2 2 DPR HD3 H 1 3.316 0.00 . . . . . . A 2 DPR HD3 . 30362 1 12 . 1 1 2 2 DPR HG3 H 1 1.970 0.00 . . . . . . A 2 DPR HG3 . 30362 1 13 . 1 1 3 3 DVA H H 1 7.421 0.01 . . . . . . A 3 DVA H . 30362 1 14 . 1 1 3 3 DVA N N 15 119.092 0.00 . . . . . . A 3 DVA N . 30362 1 15 . 1 1 3 3 DVA HA H 1 4.309 0.00 . . . . . . A 3 DVA HA . 30362 1 16 . 1 1 3 3 DVA HB H 1 2.159 0.00 . . . . . . A 3 DVA HB . 30362 1 17 . 1 1 3 3 DVA HG11 H 1 1.025 0.00 . . . . . . A 3 DVA HG11 . 30362 1 18 . 1 1 3 3 DVA HG21 H 1 0.973 0.00 . . . . . . A 3 DVA HG21 . 30362 1 19 . 1 1 4 4 CYS H H 1 8.714 0.01 . . . . . . A 4 CYS H . 30362 1 20 . 1 1 4 4 CYS HA H 1 5.270 0.00 . . . . . . A 4 CYS HA . 30362 1 21 . 1 1 4 4 CYS HB2 H 1 2.691 0.00 . . . . . . A 4 CYS HB2 . 30362 1 22 . 1 1 4 4 CYS HB3 H 1 2.897 0.00 . . . . . . A 4 CYS HB3 . 30362 1 23 . 1 1 4 4 CYS N N 15 123.218 0.00 . . . . . . A 4 CYS N . 30362 1 24 . 1 1 5 5 ILE H H 1 8.799 0.01 . . . . . . A 5 ILE H . 30362 1 25 . 1 1 5 5 ILE HA H 1 4.396 0.00 . . . . . . A 5 ILE HA . 30362 1 26 . 1 1 5 5 ILE HB H 1 1.777 0.00 . . . . . . A 5 ILE HB . 30362 1 27 . 1 1 5 5 ILE HG12 H 1 1.216 0.00 . . . . . . A 5 ILE HG12 . 30362 1 28 . 1 1 5 5 ILE HG13 H 1 1.605 0.00 . . . . . . A 5 ILE HG13 . 30362 1 29 . 1 1 5 5 ILE HG21 H 1 1.017 0.00 . . . . . . A 5 ILE HG21 . 30362 1 30 . 1 1 5 5 ILE HG22 H 1 1.017 0.00 . . . . . . A 5 ILE HG22 . 30362 1 31 . 1 1 5 5 ILE HG23 H 1 1.017 0.00 . . . . . . A 5 ILE HG23 . 30362 1 32 . 1 1 5 5 ILE HD11 H 1 0.821 0.00 . . . . . . A 5 ILE HD11 . 30362 1 33 . 1 1 5 5 ILE HD12 H 1 0.821 0.00 . . . . . . A 5 ILE HD12 . 30362 1 34 . 1 1 5 5 ILE HD13 H 1 0.821 0.00 . . . . . . A 5 ILE HD13 . 30362 1 35 . 1 1 5 5 ILE N N 15 127.041 0.00 . . . . . . A 5 ILE N . 30362 1 36 . 1 1 6 6 PRO HA H 1 4.596 0.00 . . . . . . A 6 PRO HA . 30362 1 37 . 1 1 6 6 PRO HB2 H 1 2.132 0.00 . . . . . . A 6 PRO HB2 . 30362 1 38 . 1 1 6 6 PRO HB3 H 1 2.361 0.00 . . . . . . A 6 PRO HB3 . 30362 1 39 . 1 1 6 6 PRO HG2 H 1 1.897 0.00 . . . . . . A 6 PRO HG2 . 30362 1 40 . 1 1 6 6 PRO HG3 H 1 2.027 0.00 . . . . . . A 6 PRO HG3 . 30362 1 41 . 1 1 6 6 PRO HD2 H 1 3.745 0.00 . . . . . . A 6 PRO HD2 . 30362 1 42 . 1 1 6 6 PRO HD3 H 1 4.143 0.00 . . . . . . A 6 PRO HD3 . 30362 1 43 . 1 1 7 7 DPR HA H 1 4.779 0.00 . . . . . . A 7 DPR HA . 30362 1 44 . 1 1 7 7 DPR HB2 H 1 2.277 0.00 . . . . . . A 7 DPR HB2 . 30362 1 45 . 1 1 7 7 DPR HB3 H 1 2.023 0.00 . . . . . . A 7 DPR HB3 . 30362 1 46 . 1 1 7 7 DPR HD2 H 1 3.793 0.00 . . . . . . A 7 DPR HD2 . 30362 1 47 . 1 1 7 7 DPR HD3 H 1 3.616 0.00 . . . . . . A 7 DPR HD3 . 30362 1 48 . 1 1 7 7 DPR HG2 H 1 2.109 0.00 . . . . . . A 7 DPR HG2 . 30362 1 49 . 1 1 7 7 DPR HG3 H 1 1.851 0.00 . . . . . . A 7 DPR HG3 . 30362 1 50 . 1 1 8 8 GLU H H 1 8.105 0.01 . . . . . . A 8 GLU H . 30362 1 51 . 1 1 8 8 GLU HA H 1 4.248 0.00 . . . . . . A 8 GLU HA . 30362 1 52 . 1 1 8 8 GLU HB2 H 1 1.813 0.00 . . . . . . A 8 GLU HB2 . 30362 1 53 . 1 1 8 8 GLU HB3 H 1 2.095 0.00 . . . . . . A 8 GLU HB3 . 30362 1 54 . 1 1 8 8 GLU HG2 H 1 2.492 0.00 . . . . . . A 8 GLU HG2 . 30362 1 55 . 1 1 8 8 GLU HG3 H 1 2.492 0.00 . . . . . . A 8 GLU HG3 . 30362 1 56 . 1 1 8 8 GLU N N 15 121.139 0.00 . . . . . . A 8 GLU N . 30362 1 57 . 1 1 9 9 DLY H H 1 8.072 0.01 . . . . . . A 9 DLY H . 30362 1 58 . 1 1 9 9 DLY N N 15 117.188 0.00 . . . . . . A 9 DLY N . 30362 1 59 . 1 1 9 9 DLY HA H 1 4.164 0.02 . . . . . . A 9 DLY HA . 30362 1 60 . 1 1 9 9 DLY HB2 H 1 1.795 0.00 . . . . . . A 9 DLY HB3 . 30362 1 61 . 1 1 9 9 DLY HD3 H 1 1.440 0.00 . . . . . . A 9 DLY HD3 . 30362 1 62 . 1 1 9 9 DLY HE3 H 1 2.969 0.00 . . . . . . A 9 DLY HE3 . 30362 1 63 . 1 1 9 9 DLY HG3 H 1 1.665 0.00 . . . . . . A 9 DLY HG3 . 30362 1 64 . 1 1 10 10 VAL H H 1 6.973 0.00 . . . . . . A 10 VAL H . 30362 1 65 . 1 1 10 10 VAL HA H 1 4.219 0.00 . . . . . . A 10 VAL HA . 30362 1 66 . 1 1 10 10 VAL HB H 1 1.866 0.00 . . . . . . A 10 VAL HB . 30362 1 67 . 1 1 10 10 VAL HG11 H 1 0.908 0.00 . . . . . . A 10 VAL HG11 . 30362 1 68 . 1 1 10 10 VAL HG12 H 1 0.908 0.00 . . . . . . A 10 VAL HG12 . 30362 1 69 . 1 1 10 10 VAL HG13 H 1 0.908 0.00 . . . . . . A 10 VAL HG13 . 30362 1 70 . 1 1 10 10 VAL HG21 H 1 0.908 0.00 . . . . . . A 10 VAL HG21 . 30362 1 71 . 1 1 10 10 VAL HG22 H 1 0.908 0.00 . . . . . . A 10 VAL HG22 . 30362 1 72 . 1 1 10 10 VAL HG23 H 1 0.908 0.00 . . . . . . A 10 VAL HG23 . 30362 1 73 . 1 1 11 11 CYS H H 1 8.869 0.01 . . . . . . A 11 CYS H . 30362 1 74 . 1 1 11 11 CYS HA H 1 5.431 0.00 . . . . . . A 11 CYS HA . 30362 1 75 . 1 1 11 11 CYS HB2 H 1 2.981 0.00 . . . . . . A 11 CYS HB2 . 30362 1 76 . 1 1 11 11 CYS HB3 H 1 3.097 0.00 . . . . . . A 11 CYS HB3 . 30362 1 77 . 1 1 11 11 CYS N N 15 126.041 0.00 . . . . . . A 11 CYS N . 30362 1 78 . 1 1 12 12 DGL H H 1 8.596 0.01 . . . . . . A 12 DGL H . 30362 1 79 . 1 1 12 12 DGL N N 15 120.758 0.00 . . . . . . A 12 DGL N . 30362 1 80 . 1 1 12 12 DGL HA H 1 4.508 0.00 . . . . . . A 12 DGL HA . 30362 1 81 . 1 1 12 12 DGL HB2 H 1 2.058 0.00 . . . . . . A 12 DGL HB2 . 30362 1 82 . 1 1 12 12 DGL HB3 H 1 1.957 0.00 . . . . . . A 12 DGL HB3 . 30362 1 83 . 1 1 12 12 DGL HG3 H 1 2.375 0.00 . . . . . . A 12 DGL HG3 . 30362 1 stop_ save_