################################### # 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 30630 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 'The CB atoms of ALA residues 14 and 18 are connected to the sulfur atom of CYS residues.' _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' . . . 30630 1 2 '2D 1H-1H NOESY' . . . 30630 1 3 '2D 1H-1H TOCSY' . . . 30630 1 4 '2D 1H-1H NOESY' . . . 30630 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 ALA HA H 1 4.3086 0.0000 . 1 . . . . A 1 ALA HA . 30630 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.5676 0.0000 . 1 . . . . A 1 ALA HB1 . 30630 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.5676 0.0000 . 1 . . . . A 1 ALA HB2 . 30630 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.5676 0.0000 . 1 . . . . A 1 ALA HB3 . 30630 1 5 . 1 . 1 2 2 CYS HA H 1 4.9774 0.0000 . 1 . . . . A 2 CYS HA . 30630 1 6 . 1 . 1 2 2 CYS HB2 H 1 3.5808 0.0000 . 2 . . . . A 2 CYS HB2 . 30630 1 7 . 1 . 1 2 2 CYS HB3 H 1 3.0985 0.0000 . 2 . . . . A 2 CYS HB3 . 30630 1 8 . 1 . 1 3 3 GLY H H 1 8.7561 0.0000 . 1 . . . . A 3 GLY H . 30630 1 9 . 1 . 1 3 3 GLY HA2 H 1 3.9509 0.0000 . 2 . . . . A 3 GLY HA2 . 30630 1 10 . 1 . 1 3 3 GLY HA3 H 1 3.9514 0.0000 . 2 . . . . A 3 GLY HA3 . 30630 1 11 . 1 . 1 4 4 DBB H H 1 7.4919 0.0000 . 1 . . . . A 4 DBB H . 30630 1 12 . 1 . 1 4 4 DBB HA H 1 4.6570 0.0000 . 1 . . . . A 4 DBB HA . 30630 1 13 . 1 . 1 4 4 DBB HB2 H 1 3.7598 0.0000 . 1 . . . . A 4 DBB HB2 . 30630 1 14 . 1 . 1 4 4 DBB HG1 H 1 1.2893 0.0000 . 1 . . . . A 4 DBB HG1 . 30630 1 15 . 1 . 1 5 5 GLY H H 1 8.8116 0.0000 . 1 . . . . A 5 GLY H . 30630 1 16 . 1 . 1 5 5 GLY HA2 H 1 3.8438 0.0000 . 2 . . . . A 5 GLY HA2 . 30630 1 17 . 1 . 1 5 5 GLY HA3 H 1 4.2364 0.0000 . 2 . . . . A 5 GLY HA3 . 30630 1 18 . 1 . 1 6 6 IAS H H 1 7.6818 0.0000 . 1 . . . . A 6 IAS H . 30630 1 19 . 1 . 1 6 6 IAS HA H 1 4.5283 0.0000 . 1 . . . . A 6 IAS HA . 30630 1 20 . 1 . 1 6 6 IAS HB2 H 1 2.7581 0.0000 . 2 . . . . A 6 IAS HB2 . 30630 1 21 . 1 . 1 6 6 IAS HB3 H 1 2.7569 0.0000 . 2 . . . . A 6 IAS HB3 . 30630 1 22 . 1 . 1 7 7 GLY H H 1 8.2711 0.0000 . 1 . . . . A 7 GLY H . 30630 1 23 . 1 . 1 7 7 GLY HA2 H 1 3.9394 0.0000 . 2 . . . . A 7 GLY HA2 . 30630 1 24 . 1 . 1 7 7 GLY HA3 H 1 3.6890 0.0000 . 2 . . . . A 7 GLY HA3 . 30630 1 25 . 1 . 1 8 8 CYS H H 1 7.9433 0.0000 . 1 . . . . A 8 CYS H . 30630 1 26 . 1 . 1 8 8 CYS HA H 1 4.2874 0.0000 . 1 . . . . A 8 CYS HA . 30630 1 27 . 1 . 1 8 8 CYS HB2 H 1 2.9579 0.0000 . 2 . . . . A 8 CYS HB2 . 30630 1 28 . 1 . 1 8 8 CYS HB3 H 1 2.8816 0.0000 . 2 . . . . A 8 CYS HB3 . 30630 1 29 . 1 . 1 9 9 ALA H H 1 8.6281 0.0000 . 1 . . . . A 9 ALA H . 30630 1 30 . 1 . 1 9 9 ALA HA H 1 4.2648 0.0000 . 1 . . . . A 9 ALA HA . 30630 1 31 . 1 . 1 9 9 ALA HB1 H 1 1.3178 0.0000 . 1 . . . . A 9 ALA HB1 . 30630 1 32 . 1 . 1 9 9 ALA HB2 H 1 1.3178 0.0000 . 1 . . . . A 9 ALA HB2 . 30630 1 33 . 1 . 1 9 9 ALA HB3 H 1 1.3178 0.0000 . 1 . . . . A 9 ALA HB3 . 30630 1 34 . 1 . 1 10 10 LYS H H 1 8.5834 0.0000 . 1 . . . . A 10 LYS H . 30630 1 35 . 1 . 1 10 10 LYS HA H 1 4.5894 0.0000 . 1 . . . . A 10 LYS HA . 30630 1 36 . 1 . 1 10 10 LYS HB2 H 1 1.8216 0.0000 . 2 . . . . A 10 LYS HB2 . 30630 1 37 . 1 . 1 10 10 LYS HB3 H 1 1.8216 0.0000 . 2 . . . . A 10 LYS HB3 . 30630 1 38 . 1 . 1 10 10 LYS HG2 H 1 1.5315 0.0000 . 2 . . . . A 10 LYS HG2 . 30630 1 39 . 1 . 1 10 10 LYS HG3 H 1 1.5275 0.0000 . 2 . . . . A 10 LYS HG3 . 30630 1 40 . 1 . 1 10 10 LYS HD2 H 1 1.6936 0.0000 . 2 . . . . A 10 LYS HD2 . 30630 1 41 . 1 . 1 10 10 LYS HD3 H 1 1.6906 0.0000 . 2 . . . . A 10 LYS HD3 . 30630 1 42 . 1 . 1 10 10 LYS HE2 H 1 3.0198 0.0000 . 2 . . . . A 10 LYS HE2 . 30630 1 43 . 1 . 1 10 10 LYS HE3 H 1 3.0205 0.0000 . 2 . . . . A 10 LYS HE3 . 30630 1 44 . 1 . 1 11 11 DBB H H 1 8.4530 0.0000 . 1 . . . . A 11 DBB H . 30630 1 45 . 1 . 1 11 11 DBB HA H 1 4.8440 0.0000 . 1 . . . . A 11 DBB HA . 30630 1 46 . 1 . 1 11 11 DBB HB2 H 1 3.6230 0.0000 . 1 . . . . A 11 DBB HB2 . 30630 1 47 . 1 . 1 11 11 DBB HG1 H 1 1.2933 0.0000 . 1 . . . . A 11 DBB HG1 . 30630 1 48 . 1 . 1 12 12 CYS HA H 1 4.0425 0.0000 . 1 . . . . A 12 CYS HA . 30630 1 49 . 1 . 1 12 12 CYS HB2 H 1 2.8721 0.0000 . 2 . . . . A 12 CYS HB2 . 30630 1 50 . 1 . 1 12 12 CYS HB3 H 1 3.1253 0.0000 . 2 . . . . A 12 CYS HB3 . 30630 1 51 . 1 . 1 13 13 ALA H H 1 8.5341 0.0000 . 1 . . . . A 13 ALA H . 30630 1 52 . 1 . 1 13 13 ALA HA H 1 4.2466 0.0000 . 1 . . . . A 13 ALA HA . 30630 1 53 . 1 . 1 13 13 ALA HB1 H 1 1.3520 0.0000 . 1 . . . . A 13 ALA HB1 . 30630 1 54 . 1 . 1 13 13 ALA HB2 H 1 1.3520 0.0000 . 1 . . . . A 13 ALA HB2 . 30630 1 55 . 1 . 1 13 13 ALA HB3 H 1 1.3520 0.0000 . 1 . . . . A 13 ALA HB3 . 30630 1 56 . 1 . 1 14 14 ALA H H 1 8.0235 0.0000 . 1 . . . . A 14 ALA H . 30630 1 57 . 1 . 1 14 14 ALA HA H 1 4.4802 0.0000 . 1 . . . . A 14 ALA HA . 30630 1 58 . 1 . 1 14 14 ALA HB1 H 1 3.4106 0.0000 . 1 . . . . A 14 ALA HB1 . 30630 1 59 . 1 . 1 14 14 ALA HB2 H 1 3.1367 0.0000 . 1 . . . . A 14 ALA HB2 . 30630 1 60 . 1 . 1 14 14 ALA HB3 H 1 3.1367 0.0000 . 1 . . . . A 14 ALA HB3 . 30630 1 61 . 1 . 1 15 15 SER H H 1 8.4860 0.0000 . 1 . . . . A 15 SER H . 30630 1 62 . 1 . 1 15 15 SER HA H 1 4.3342 0.0000 . 1 . . . . A 15 SER HA . 30630 1 63 . 1 . 1 15 15 SER HB2 H 1 4.1431 0.0000 . 2 . . . . A 15 SER HB2 . 30630 1 64 . 1 . 1 15 15 SER HB3 H 1 3.9004 0.0000 . 2 . . . . A 15 SER HB3 . 30630 1 65 . 1 . 1 16 16 CYS H H 1 8.2100 0.0000 . 1 . . . . A 16 CYS H . 30630 1 66 . 1 . 1 16 16 CYS HA H 1 4.4372 0.0000 . 1 . . . . A 16 CYS HA . 30630 1 67 . 1 . 1 16 16 CYS HB2 H 1 2.2611 0.0000 . 2 . . . . A 16 CYS HB2 . 30630 1 68 . 1 . 1 16 16 CYS HB3 H 1 3.7104 0.0000 . 2 . . . . A 16 CYS HB3 . 30630 1 69 . 1 . 1 17 17 ALA H H 1 8.7704 0.0000 . 1 . . . . A 17 ALA H . 30630 1 70 . 1 . 1 17 17 ALA HA H 1 4.0630 0.0000 . 1 . . . . A 17 ALA HA . 30630 1 71 . 1 . 1 17 17 ALA HB1 H 1 1.4383 0.0000 . 1 . . . . A 17 ALA HB1 . 30630 1 72 . 1 . 1 17 17 ALA HB2 H 1 1.4383 0.0000 . 1 . . . . A 17 ALA HB2 . 30630 1 73 . 1 . 1 17 17 ALA HB3 H 1 1.4383 0.0000 . 1 . . . . A 17 ALA HB3 . 30630 1 74 . 1 . 1 18 18 ALA H H 1 7.9269 0.0000 . 1 . . . . A 18 ALA H . 30630 1 75 . 1 . 1 18 18 ALA HA H 1 4.6412 0.0000 . 1 . . . . A 18 ALA HA . 30630 1 76 . 1 . 1 18 18 ALA HB1 H 1 3.1551 0.0000 . 1 . . . . A 18 ALA HB1 . 30630 1 77 . 1 . 1 18 18 ALA HB2 H 1 3.0991 0.0000 . 1 . . . . A 18 ALA HB2 . 30630 1 78 . 1 . 1 18 18 ALA HB3 H 1 3.0991 0.0000 . 1 . . . . A 18 ALA HB3 . 30630 1 79 . 1 . 1 19 19 SER H H 1 8.1477 0.0000 . 1 . . . . A 19 SER H . 30630 1 80 . 1 . 1 19 19 SER HA H 1 4.2714 0.0000 . 1 . . . . A 19 SER HA . 30630 1 81 . 1 . 1 19 19 SER HB2 H 1 3.8444 0.0000 . 2 . . . . A 19 SER HB2 . 30630 1 82 . 1 . 1 19 19 SER HB3 H 1 3.8469 0.0000 . 2 . . . . A 19 SER HB3 . 30630 1 stop_ save_