################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17426 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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' . . . 17426 1 2 '2D 1H-1H NOESY' . . . 17426 1 3 '2D DQF-COSY' . . . 17426 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.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 8.210 0.001 . 1 . . . . 1 GLY H . 17426 1 2 . 1 1 1 1 GLY HA2 H 1 3.633 0.01 . 2 . . . . 1 GLY HA2 . 17426 1 3 . 1 1 1 1 GLY HA3 H 1 3.979 0.01 . 2 . . . . 1 GLY HA3 . 17426 1 4 . 1 1 2 2 ARG H H 1 7.699 0.01 . 1 . . . . 2 ARG H . 17426 1 5 . 1 1 2 2 ARG HA H 1 4.208 0.01 . 1 . . . . 2 ARG HA . 17426 1 6 . 1 1 2 2 ARG HB3 H 1 1.695 0.01 . 2 . . . . 2 ARG HB3 . 17426 1 7 . 1 1 2 2 ARG HG3 H 1 1.376 0.003 . 2 . . . . 2 ARG HG3 . 17426 1 8 . 1 1 2 2 ARG HD3 H 1 2.968 0.005 . 2 . . . . 2 ARG HD3 . 17426 1 9 . 1 1 3 3 CYS H H 1 8.481 0.001 . 1 . . . . 3 CYS H . 17426 1 10 . 1 1 3 3 CYS HA H 1 5.071 0.004 . 1 . . . . 3 CYS HA . 17426 1 11 . 1 1 3 3 CYS HB2 H 1 2.753 0.01 . 2 . . . . 3 CYS HB2 . 17426 1 12 . 1 1 3 3 CYS HB3 H 1 2.847 0.01 . 2 . . . . 3 CYS HB3 . 17426 1 13 . 1 1 4 4 SER H H 1 8.738 0.01 . 1 . . . . 4 SER H . 17426 1 14 . 1 1 4 4 SER HA H 1 4.470 0.01 . 1 . . . . 4 SER HA . 17426 1 15 . 1 1 4 4 SER HB2 H 1 3.667 0.01 . 2 . . . . 4 SER HB2 . 17426 1 16 . 1 1 4 4 SER HB3 H 1 3.796 0.01 . 2 . . . . 4 SER HB3 . 17426 1 17 . 1 1 5 5 VAL H H 1 8.309 0.001 . 1 . . . . 5 VAL H . 17426 1 18 . 1 1 5 5 VAL HA H 1 4.121 0.003 . 1 . . . . 5 VAL HA . 17426 1 19 . 1 1 5 5 VAL HB H 1 2.004 0.01 . 1 . . . . 5 VAL HB . 17426 1 20 . 1 1 5 5 VAL HG11 H 1 0.661 0.01 . 2 . . . . 5 VAL QG . 17426 1 21 . 1 1 5 5 VAL HG12 H 1 0.661 0.01 . 2 . . . . 5 VAL QG . 17426 1 22 . 1 1 5 5 VAL HG13 H 1 0.661 0.01 . 2 . . . . 5 VAL QG . 17426 1 23 . 1 1 5 5 VAL HG21 H 1 0.661 0.01 . 2 . . . . 5 VAL QG . 17426 1 24 . 1 1 5 5 VAL HG22 H 1 0.661 0.01 . 2 . . . . 5 VAL QG . 17426 1 25 . 1 1 5 5 VAL HG23 H 1 0.661 0.01 . 2 . . . . 5 VAL QG . 17426 1 26 . 1 1 6 6 VAL H H 1 7.612 0.001 . 1 . . . . 6 VAL H . 17426 1 27 . 1 1 6 6 VAL HA H 1 3.607 0.005 . 1 . . . . 6 VAL HA . 17426 1 28 . 1 1 6 6 VAL HB H 1 1.606 0.006 . 1 . . . . 6 VAL HB . 17426 1 29 . 1 1 6 6 VAL HG11 H 1 0.411 0.003 . 2 . . . . 6 VAL MG1 . 17426 1 30 . 1 1 6 6 VAL HG12 H 1 0.411 0.003 . 2 . . . . 6 VAL MG1 . 17426 1 31 . 1 1 6 6 VAL HG13 H 1 0.411 0.003 . 2 . . . . 6 VAL MG1 . 17426 1 32 . 1 1 6 6 VAL HG21 H 1 0.624 0.002 . 2 . . . . 6 VAL MG2 . 17426 1 33 . 1 1 6 6 VAL HG22 H 1 0.624 0.002 . 2 . . . . 6 VAL MG2 . 17426 1 34 . 1 1 6 6 VAL HG23 H 1 0.624 0.002 . 2 . . . . 6 VAL MG2 . 17426 1 35 . 1 1 7 7 TYR H H 1 8.081 0.01 . 1 . . . . 7 TYR H . 17426 1 36 . 1 1 7 7 TYR HA H 1 4.371 0.01 . 1 . . . . 7 TYR HA . 17426 1 37 . 1 1 7 7 TYR HB2 H 1 2.727 0.01 . 2 . . . . 7 TYR HB2 . 17426 1 38 . 1 1 7 7 TYR HB3 H 1 2.965 0.01 . 2 . . . . 7 TYR HB3 . 17426 1 39 . 1 1 7 7 TYR HD1 H 1 6.922 0.001 . 3 . . . . 7 TYR QD . 17426 1 40 . 1 1 7 7 TYR HD2 H 1 6.922 0.001 . 3 . . . . 7 TYR QD . 17426 1 41 . 1 1 7 7 TYR HE1 H 1 6.612 0.002 . 3 . . . . 7 TYR QE . 17426 1 42 . 1 1 7 7 TYR HE2 H 1 6.612 0.002 . 3 . . . . 7 TYR QE . 17426 1 43 . 1 1 8 8 GLY H H 1 7.614 0.01 . 1 . . . . 8 GLY H . 17426 1 44 . 1 1 8 8 GLY HA2 H 1 3.437 0.01 . 2 . . . . 8 GLY HA2 . 17426 1 45 . 1 1 8 8 GLY HA3 H 1 3.886 0.01 . 2 . . . . 8 GLY HA3 . 17426 1 46 . 1 1 9 9 LEU H H 1 7.879 0.01 . 1 . . . . 9 LEU H . 17426 1 47 . 1 1 9 9 LEU HA H 1 4.254 0.01 . 1 . . . . 9 LEU HA . 17426 1 48 . 1 1 9 9 LEU HB2 H 1 1.311 0.01 . 2 . . . . 9 LEU HB2 . 17426 1 49 . 1 1 9 9 LEU HB3 H 1 1.431 0.01 . 2 . . . . 9 LEU HB3 . 17426 1 50 . 1 1 9 9 LEU HD11 H 1 0.647 0.01 . 2 . . . . 9 LEU QD . 17426 1 51 . 1 1 9 9 LEU HD12 H 1 0.647 0.01 . 2 . . . . 9 LEU QD . 17426 1 52 . 1 1 9 9 LEU HD13 H 1 0.647 0.01 . 2 . . . . 9 LEU QD . 17426 1 53 . 1 1 9 9 LEU HD21 H 1 0.647 0.01 . 2 . . . . 9 LEU QD . 17426 1 54 . 1 1 9 9 LEU HD22 H 1 0.647 0.01 . 2 . . . . 9 LEU QD . 17426 1 55 . 1 1 9 9 LEU HD23 H 1 0.647 0.01 . 2 . . . . 9 LEU QD . 17426 1 56 . 1 1 10 10 ARG H H 1 8.309 0.01 . 1 . . . . 10 ARG H . 17426 1 57 . 1 1 10 10 ARG HA H 1 4.114 0.01 . 1 . . . . 10 ARG HA . 17426 1 58 . 1 1 10 10 ARG HB2 H 1 1.505 0.01 . 2 . . . . 10 ARG HB2 . 17426 1 59 . 1 1 10 10 ARG HG2 H 1 1.201 0.003 . 2 . . . . 10 ARG HG2 . 17426 1 60 . 1 1 10 10 ARG HG3 H 1 1.277 0.01 . 2 . . . . 10 ARG HG3 . 17426 1 61 . 1 1 10 10 ARG HD2 H 1 2.917 0.002 . 2 . . . . 10 ARG QD . 17426 1 62 . 1 1 10 10 ARG HD3 H 1 2.917 0.002 . 2 . . . . 10 ARG QD . 17426 1 63 . 1 1 11 11 CYS H H 1 8.351 0.01 . 1 . . . . 11 CYS H . 17426 1 64 . 1 1 11 11 CYS HA H 1 4.809 0.003 . 1 . . . . 11 CYS HA . 17426 1 65 . 1 1 11 11 CYS HB2 H 1 2.584 0.01 . 2 . . . . 11 CYS HB2 . 17426 1 66 . 1 1 11 11 CYS HB3 H 1 2.718 0.01 . 2 . . . . 11 CYS HB3 . 17426 1 67 . 1 1 12 12 PHE H H 1 8.543 0.01 . 1 . . . . 12 PHE H . 17426 1 68 . 1 1 12 12 PHE HA H 1 4.654 0.002 . 1 . . . . 12 PHE HA . 17426 1 69 . 1 1 12 12 PHE HB2 H 1 2.813 0.01 . 2 . . . . 12 PHE HB2 . 17426 1 70 . 1 1 12 12 PHE HB3 H 1 3.136 0.003 . 2 . . . . 12 PHE HB3 . 17426 1 71 . 1 1 12 12 PHE HD1 H 1 7.095 0.001 . 3 . . . . 12 PHE QD . 17426 1 72 . 1 1 12 12 PHE HD2 H 1 7.095 0.001 . 3 . . . . 12 PHE QD . 17426 1 73 . 1 1 13 13 PRO HA H 1 4.185 0.003 . 1 . . . . 13 PRO HA . 17426 1 74 . 1 1 13 13 PRO HB2 H 1 2.201 0.01 . 2 . . . . 13 PRO HB2 . 17426 1 75 . 1 1 13 13 PRO HB3 H 1 1.780 0.01 . 2 . . . . 13 PRO HB3 . 17426 1 76 . 1 1 13 13 PRO HG2 H 1 1.951 0.01 . 2 . . . . 13 PRO HG2 . 17426 1 77 . 1 1 13 13 PRO HG3 H 1 1.862 0.01 . 2 . . . . 13 PRO HG3 . 17426 1 78 . 1 1 13 13 PRO HD2 H 1 3.706 0.004 . 2 . . . . 13 PRO HD2 . 17426 1 79 . 1 1 13 13 PRO HD3 H 1 3.788 0.01 . 2 . . . . 13 PRO HD3 . 17426 1 80 . 1 1 14 14 ASP H H 1 7.898 0.01 . 1 . . . . 14 ASP H . 17426 1 81 . 1 1 14 14 ASP HA H 1 4.342 0.002 . 1 . . . . 14 ASP HA . 17426 1 82 . 1 1 14 14 ASP HB2 H 1 2.659 0.01 . 2 . . . . 14 ASP HB2 . 17426 1 83 . 1 1 14 14 ASP HB3 H 1 2.919 0.01 . 2 . . . . 14 ASP HB3 . 17426 1 stop_ save_