################################### # 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 17986 _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 . _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' . . . 17986 1 2 '2D 1H-1H NOESY' . . . 17986 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 7.892 0.005 . 1 . . . . 1 GLY H . 17986 1 2 . 1 1 1 1 GLY HA2 H 1 3.754 0.001 . 2 . . . . 1 GLY HA2 . 17986 1 3 . 1 1 1 1 GLY HA3 H 1 4.147 0.001 . 2 . . . . 1 GLY HA3 . 17986 1 4 . 1 1 2 2 CYS H H 1 8.330 0.001 . 1 . . . . 2 CYS H . 17986 1 5 . 1 1 2 2 CYS HA H 1 5.247 0.001 . 1 . . . . 2 CYS HA . 17986 1 6 . 1 1 2 2 CYS HB2 H 1 2.531 0.002 . 2 . . . . 2 CYS HB2 . 17986 1 7 . 1 1 2 2 CYS HB3 H 1 2.903 0.001 . 2 . . . . 2 CYS HB3 . 17986 1 8 . 1 1 3 3 ARG H H 1 8.791 0.001 . 1 . . . . 3 ARG H . 17986 1 9 . 1 1 3 3 ARG HA H 1 4.518 0.002 . 1 . . . . 3 ARG HA . 17986 1 10 . 1 1 3 3 ARG HB2 H 1 1.669 0.001 . 2 . . . . 3 ARG HB2 . 17986 1 11 . 1 1 3 3 ARG HB3 H 1 1.729 0.001 . 2 . . . . 3 ARG HB3 . 17986 1 12 . 1 1 3 3 ARG HG2 H 1 1.485 0.001 . 1 . . . . 3 ARG HG2 . 17986 1 13 . 1 1 3 3 ARG HG3 H 1 1.592 0.001 . 1 . . . . 3 ARG HG3 . 17986 1 14 . 1 1 3 3 ARG HE H 1 6.964 0.001 . 1 . . . . 3 ARG HE . 17986 1 15 . 1 1 4 4 ARG H H 1 8.552 0.001 . 1 . . . . 4 ARG H . 17986 1 16 . 1 1 4 4 ARG HA H 1 4.852 0.001 . 1 . . . . 4 ARG HA . 17986 1 17 . 1 1 4 4 ARG HB2 H 1 1.527 0.003 . 2 . . . . 4 ARG HB2 . 17986 1 18 . 1 1 4 4 ARG HB3 H 1 1.650 0.001 . 2 . . . . 4 ARG HB3 . 17986 1 19 . 1 1 4 4 ARG HG3 H 1 1.355 0.001 . 1 . . . . 4 ARG HG3 . 17986 1 20 . 1 1 4 4 ARG HD3 H 1 2.981 0.005 . 1 . . . . 4 ARG HD3 . 17986 1 21 . 1 1 4 4 ARG HE H 1 7.040 0.001 . 1 . . . . 4 ARG HE . 17986 1 22 . 1 1 5 5 LEU H H 1 8.910 0.001 . 1 . . . . 5 LEU H . 17986 1 23 . 1 1 5 5 LEU HA H 1 4.604 0.001 . 1 . . . . 5 LEU HA . 17986 1 24 . 1 1 5 5 LEU HG H 1 0.917 0.002 . 1 . . . . 5 LEU HG . 17986 1 25 . 1 1 5 5 LEU HD11 H 1 0.718 0.006 . 1 . . . . 5 LEU MD1 . 17986 1 26 . 1 1 5 5 LEU HD12 H 1 0.718 0.006 . 1 . . . . 5 LEU MD1 . 17986 1 27 . 1 1 5 5 LEU HD13 H 1 0.718 0.006 . 1 . . . . 5 LEU MD1 . 17986 1 28 . 1 1 5 5 LEU HD21 H 1 0.790 0.004 . 1 . . . . 5 LEU MD2 . 17986 1 29 . 1 1 5 5 LEU HD22 H 1 0.790 0.004 . 1 . . . . 5 LEU MD2 . 17986 1 30 . 1 1 5 5 LEU HD23 H 1 0.790 0.004 . 1 . . . . 5 LEU MD2 . 17986 1 31 . 1 1 6 6 CYS H H 1 8.735 0.001 . 1 . . . . 6 CYS H . 17986 1 32 . 1 1 6 6 CYS HA H 1 5.336 0.066 . 1 . . . . 6 CYS HA . 17986 1 33 . 1 1 6 6 CYS HB2 H 1 2.663 0.001 . 2 . . . . 6 CYS HB2 . 17986 1 34 . 1 1 6 6 CYS HB3 H 1 2.905 0.002 . 2 . . . . 6 CYS HB3 . 17986 1 35 . 1 1 7 7 TYR H H 1 8.622 0.001 . 1 . . . . 7 TYR H . 17986 1 36 . 1 1 7 7 TYR HA H 1 4.519 0.001 . 1 . . . . 7 TYR HA . 17986 1 37 . 1 1 7 7 TYR HB3 H 1 2.876 0.001 . 1 . . . . 7 TYR HB3 . 17986 1 38 . 1 1 7 7 TYR HD1 H 1 7.069 0.005 . 1 . . . . 7 TYR QD . 17986 1 39 . 1 1 7 7 TYR HD2 H 1 7.069 0.005 . 1 . . . . 7 TYR QD . 17986 1 40 . 1 1 8 8 LYS H H 1 8.911 0.001 . 1 . . . . 8 LYS H . 17986 1 41 . 1 1 8 8 LYS HA H 1 3.555 0.006 . 1 . . . . 8 LYS HA . 17986 1 42 . 1 1 8 8 LYS HB2 H 1 1.506 0.001 . 2 . . . . 8 LYS HB2 . 17986 1 43 . 1 1 8 8 LYS HB3 H 1 1.645 0.008 . 2 . . . . 8 LYS HB3 . 17986 1 44 . 1 1 8 8 LYS HD3 H 1 1.451 0.001 . 2 . . . . 8 LYS HD3 . 17986 1 45 . 1 1 9 9 GLN H H 1 8.332 0.001 . 1 . . . . 9 GLN H . 17986 1 46 . 1 1 9 9 GLN HA H 1 3.931 0.005 . 1 . . . . 9 GLN HA . 17986 1 47 . 1 1 9 9 GLN HB2 H 1 2.107 0.005 . 2 . . . . 9 GLN HB2 . 17986 1 48 . 1 1 9 9 GLN HB3 H 1 2.195 0.001 . 2 . . . . 9 GLN HB3 . 17986 1 49 . 1 1 10 10 ARG H H 1 7.797 0.001 . 1 . . . . 10 ARG H . 17986 1 50 . 1 1 10 10 ARG HA H 1 4.521 0.002 . 1 . . . . 10 ARG HA . 17986 1 51 . 1 1 10 10 ARG HB2 H 1 1.766 0.001 . 1 . . . . 10 ARG HB2 . 17986 1 52 . 1 1 10 10 ARG HB3 H 1 1.896 0.001 . 1 . . . . 10 ARG HB3 . 17986 1 53 . 1 1 10 10 ARG HG2 H 1 1.442 0.001 . 1 . . . . 10 ARG HG2 . 17986 1 54 . 1 1 10 10 ARG HG3 H 1 1.535 0.001 . 1 . . . . 10 ARG HG3 . 17986 1 55 . 1 1 10 10 ARG HD3 H 1 3.124 0.001 . 1 . . . . 10 ARG HD3 . 17986 1 56 . 1 1 10 10 ARG HE H 1 7.117 0.001 . 1 . . . . 10 ARG HE . 17986 1 57 . 1 1 11 11 CYS H H 1 8.718 0.001 . 1 . . . . 11 CYS H . 17986 1 58 . 1 1 11 11 CYS HA H 1 5.444 0.065 . 1 . . . . 11 CYS HA . 17986 1 59 . 1 1 11 11 CYS HB2 H 1 2.454 0.001 . 2 . . . . 11 CYS HB2 . 17986 1 60 . 1 1 11 11 CYS HB3 H 1 2.917 0.002 . 2 . . . . 11 CYS HB3 . 17986 1 61 . 1 1 12 12 VAL H H 1 8.830 0.001 . 1 . . . . 12 VAL H . 17986 1 62 . 1 1 12 12 VAL HA H 1 4.310 0.005 . 1 . . . . 12 VAL HA . 17986 1 63 . 1 1 12 12 VAL HB H 1 1.959 0.005 . 1 . . . . 12 VAL HB . 17986 1 64 . 1 1 12 12 VAL HG11 H 1 0.688 0.003 . 1 . . . . 12 VAL MG1 . 17986 1 65 . 1 1 12 12 VAL HG12 H 1 0.688 0.003 . 1 . . . . 12 VAL MG1 . 17986 1 66 . 1 1 12 12 VAL HG13 H 1 0.688 0.003 . 1 . . . . 12 VAL MG1 . 17986 1 67 . 1 1 12 12 VAL HG21 H 1 0.799 0.002 . 1 . . . . 12 VAL MG2 . 17986 1 68 . 1 1 12 12 VAL HG22 H 1 0.799 0.002 . 1 . . . . 12 VAL MG2 . 17986 1 69 . 1 1 12 12 VAL HG23 H 1 0.799 0.002 . 1 . . . . 12 VAL MG2 . 17986 1 70 . 1 1 13 13 THR H H 1 8.403 0.001 . 1 . . . . 13 THR H . 17986 1 71 . 1 1 13 13 THR HA H 1 4.698 0.001 . 1 . . . . 13 THR HA . 17986 1 72 . 1 1 13 13 THR HB H 1 3.865 0.005 . 1 . . . . 13 THR HB . 17986 1 73 . 1 1 13 13 THR HG21 H 1 1.013 0.002 . 1 . . . . 13 THR MG . 17986 1 74 . 1 1 13 13 THR HG22 H 1 1.013 0.002 . 1 . . . . 13 THR MG . 17986 1 75 . 1 1 13 13 THR HG23 H 1 1.013 0.002 . 1 . . . . 13 THR MG . 17986 1 76 . 1 1 14 14 TYR H H 1 8.965 0.001 . 1 . . . . 14 TYR H . 17986 1 77 . 1 1 14 14 TYR HA H 1 4.720 0.007 . 1 . . . . 14 TYR HA . 17986 1 78 . 1 1 14 14 TYR HB2 H 1 2.764 0.009 . 2 . . . . 14 TYR HB2 . 17986 1 79 . 1 1 14 14 TYR HB3 H 1 2.866 0.009 . 2 . . . . 14 TYR HB3 . 17986 1 80 . 1 1 14 14 TYR HD1 H 1 6.718 0.001 . 1 . . . . 14 TYR QD . 17986 1 81 . 1 1 14 14 TYR HD2 H 1 6.718 0.001 . 1 . . . . 14 TYR QD . 17986 1 82 . 1 1 14 14 TYR HE1 H 1 6.973 0.001 . 1 . . . . 14 TYR QE . 17986 1 83 . 1 1 14 14 TYR HE2 H 1 6.973 0.001 . 1 . . . . 14 TYR QE . 17986 1 84 . 1 1 15 15 CYS H H 1 8.790 0.001 . 1 . . . . 15 CYS H . 17986 1 85 . 1 1 15 15 CYS HA H 1 5.072 0.001 . 1 . . . . 15 CYS HA . 17986 1 86 . 1 1 15 15 CYS HB2 H 1 2.843 0.009 . 2 . . . . 15 CYS HB2 . 17986 1 87 . 1 1 15 15 CYS HB3 H 1 3.112 0.002 . 2 . . . . 15 CYS HB3 . 17986 1 88 . 1 1 16 16 ARG H H 1 8.167 0.001 . 1 . . . . 16 ARG H . 17986 1 89 . 1 1 16 16 ARG HA H 1 4.318 0.007 . 1 . . . . 16 ARG HA . 17986 1 90 . 1 1 16 16 ARG HB2 H 1 1.599 0.002 . 2 . . . . 16 ARG HB2 . 17986 1 91 . 1 1 16 16 ARG HB3 H 1 1.698 0.001 . 2 . . . . 16 ARG HB3 . 17986 1 92 . 1 1 16 16 ARG HG2 H 1 1.414 0.003 . 1 . . . . 16 ARG HG2 . 17986 1 93 . 1 1 16 16 ARG HG3 H 1 1.471 0.012 . 1 . . . . 16 ARG HG3 . 17986 1 94 . 1 1 16 16 ARG HD2 H 1 3.114 0.001 . 1 . . . . 16 ARG HD2 . 17986 1 95 . 1 1 16 16 ARG HH11 H 1 6.673 0.001 . 1 . . . . 16 ARG HH11 . 17986 1 96 . 1 1 16 16 ARG HH12 H 1 6.972 0.001 . 1 . . . . 16 ARG HH12 . 17986 1 97 . 1 1 17 17 GLY H H 1 8.746 0.001 . 1 . . . . 17 GLY H . 17986 1 98 . 1 1 17 17 GLY HA2 H 1 3.596 0.001 . 2 . . . . 17 GLY HA2 . 17986 1 99 . 1 1 17 17 GLY HA3 H 1 3.937 0.001 . 2 . . . . 17 GLY HA3 . 17986 1 100 . 1 1 18 18 ARG H H 1 8.667 0.001 . 1 . . . . 18 ARG H . 17986 1 101 . 1 1 18 18 ARG HA H 1 4.182 0.006 . 1 . . . . 18 ARG HA . 17986 1 102 . 1 1 18 18 ARG HB2 H 1 1.643 0.001 . 2 . . . . 18 ARG HB2 . 17986 1 103 . 1 1 18 18 ARG HB3 H 1 1.879 0.003 . 2 . . . . 18 ARG HB3 . 17986 1 104 . 1 1 18 18 ARG HG3 H 1 1.552 0.001 . 1 . . . . 18 ARG HG3 . 17986 1 105 . 1 1 18 18 ARG HD3 H 1 3.101 0.001 . 1 . . . . 18 ARG HD3 . 17986 1 stop_ save_