################################### # 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 25963 _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' 1 $sample_1 isotropic 25963 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25963 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 HA2 H 1 3.889 0.01 . 2 . . . A 1 GLY HA2 . 25963 1 2 . 1 1 1 1 GLY HA3 H 1 3.889 0.01 . 2 . . . A 1 GLY HA3 . 25963 1 3 . 1 1 2 2 CYS H H 1 8.923 0.01 . 1 . . . A 2 CYS H . 25963 1 4 . 1 1 2 2 CYS HA H 1 5.812 0.01 . 1 . . . A 2 CYS HA . 25963 1 5 . 1 1 2 2 CYS HB2 H 1 2.909 0.01 . 2 . . . A 2 CYS HB2 . 25963 1 6 . 1 1 2 2 CYS HB3 H 1 2.868 0.003 . 2 . . . A 2 CYS HB1 . 25963 1 7 . 1 1 3 3 TYR H H 1 8.944 0.01 . 1 . . . A 3 TYR H . 25963 1 8 . 1 1 3 3 TYR HA H 1 5.108 0.01 . 1 . . . A 3 TYR HA . 25963 1 9 . 1 1 3 3 TYR HB2 H 1 3.105 0.01 . 2 . . . A 3 TYR HB2 . 25963 1 10 . 1 1 3 3 TYR HB3 H 1 2.829 0.01 . 2 . . . A 3 TYR HB1 . 25963 1 11 . 1 1 3 3 TYR HD1 H 1 7.004 0.01 . 3 . . . A 3 TYR HD1 . 25963 1 12 . 1 1 3 3 TYR HD2 H 1 7.004 0.01 . 3 . . . A 3 TYR HD2 . 25963 1 13 . 1 1 3 3 TYR HE1 H 1 6.602 0.001 . 3 . . . A 3 TYR HE1 . 25963 1 14 . 1 1 3 3 TYR HE2 H 1 6.602 0.001 . 3 . . . A 3 TYR HE2 . 25963 1 15 . 1 1 4 4 PRO HA H 1 5.208 0.01 . 1 . . . A 4 PRO HA . 25963 1 16 . 1 1 4 4 PRO HB2 H 1 2.379 0.01 . 2 . . . A 4 PRO HB2 . 25963 1 17 . 1 1 4 4 PRO HB3 H 1 1.932 0.01 . 2 . . . A 4 PRO HB1 . 25963 1 18 . 1 1 4 4 PRO HG2 H 1 2.193 0.01 . 2 . . . A 4 PRO HG2 . 25963 1 19 . 1 1 4 4 PRO HG3 H 1 2.087 0.01 . 2 . . . A 4 PRO HG1 . 25963 1 20 . 1 1 4 4 PRO HD2 H 1 3.880 0.01 . 2 . . . A 4 PRO HD2 . 25963 1 21 . 1 1 4 4 PRO HD3 H 1 3.833 0.01 . 2 . . . A 4 PRO HD1 . 25963 1 22 . 1 1 5 5 VAL H H 1 7.546 0.01 . 1 . . . A 5 VAL H . 25963 1 23 . 1 1 5 5 VAL HA H 1 4.687 0.002 . 1 . . . A 5 VAL HA . 25963 1 24 . 1 1 5 5 VAL HB H 1 1.616 0.01 . 1 . . . A 5 VAL HB . 25963 1 25 . 1 1 5 5 VAL HG11 H 1 0.940 0.01 . 2 . . . A 5 VAL HG11 . 25963 1 26 . 1 1 5 5 VAL HG12 H 1 0.940 0.01 . 2 . . . A 5 VAL HG12 . 25963 1 27 . 1 1 5 5 VAL HG13 H 1 0.940 0.01 . 2 . . . A 5 VAL HG13 . 25963 1 28 . 1 1 5 5 VAL HG21 H 1 0.340 0.01 . 2 . . . A 5 VAL HG21 . 25963 1 29 . 1 1 5 5 VAL HG22 H 1 0.340 0.01 . 2 . . . A 5 VAL HG22 . 25963 1 30 . 1 1 5 5 VAL HG23 H 1 0.340 0.01 . 2 . . . A 5 VAL HG23 . 25963 1 31 . 1 1 6 6 PRO HA H 1 4.711 0.01 . 1 . . . A 6 PRO HA . 25963 1 32 . 1 1 6 6 PRO HB2 H 1 2.286 0.01 . 2 . . . A 6 PRO HB2 . 25963 1 33 . 1 1 6 6 PRO HB3 H 1 1.897 0.01 . 2 . . . A 6 PRO HB1 . 25963 1 34 . 1 1 6 6 PRO HG2 H 1 2.046 0.01 . 2 . . . A 6 PRO HG2 . 25963 1 35 . 1 1 6 6 PRO HG3 H 1 1.897 0.01 . 2 . . . A 6 PRO HG1 . 25963 1 36 . 1 1 6 6 PRO HD2 H 1 3.610 0.003 . 2 . . . A 6 PRO HD2 . 25963 1 37 . 1 1 6 6 PRO HD3 H 1 3.469 0.001 . 2 . . . A 6 PRO HD1 . 25963 1 38 . 1 1 7 7 TYR H H 1 6.572 0.01 . 1 . . . A 7 TYR H . 25963 1 39 . 1 1 7 7 TYR HA H 1 4.897 0.005 . 1 . . . A 7 TYR HA . 25963 1 40 . 1 1 7 7 TYR HB2 H 1 2.927 0.01 . 2 . . . A 7 TYR HB2 . 25963 1 41 . 1 1 7 7 TYR HB3 H 1 2.816 0.01 . 2 . . . A 7 TYR HB1 . 25963 1 42 . 1 1 7 7 TYR HD1 H 1 6.926 0.01 . 3 . . . A 7 TYR HD1 . 25963 1 43 . 1 1 7 7 TYR HD2 H 1 6.926 0.01 . 3 . . . A 7 TYR HD2 . 25963 1 44 . 1 1 7 7 TYR HE1 H 1 6.625 0.002 . 3 . . . A 7 TYR HE1 . 25963 1 45 . 1 1 7 7 TYR HE2 H 1 6.625 0.002 . 3 . . . A 7 TYR HE2 . 25963 1 46 . 1 1 8 8 PRO HA H 1 2.852 0.01 . 1 . . . A 8 PRO HA . 25963 1 47 . 1 1 8 8 PRO HB2 H 1 1.999 0.01 . 2 . . . A 8 PRO HB2 . 25963 1 48 . 1 1 8 8 PRO HB3 H 1 1.647 0.01 . 2 . . . A 8 PRO HB1 . 25963 1 49 . 1 1 8 8 PRO HG2 H 1 2.036 0.01 . 2 . . . A 8 PRO HG2 . 25963 1 50 . 1 1 8 8 PRO HG3 H 1 1.913 0.001 . 2 . . . A 8 PRO HG1 . 25963 1 51 . 1 1 8 8 PRO HD2 H 1 3.656 0.01 . 2 . . . A 8 PRO HD2 . 25963 1 52 . 1 1 8 8 PRO HD3 H 1 3.569 0.01 . 2 . . . A 8 PRO HD1 . 25963 1 53 . 1 1 9 9 PRO HA H 1 4.199 0.01 . 1 . . . A 9 PRO HA . 25963 1 54 . 1 1 9 9 PRO HB2 H 1 2.609 0.003 . 2 . . . A 9 PRO HB2 . 25963 1 55 . 1 1 9 9 PRO HB3 H 1 1.973 0.01 . 2 . . . A 9 PRO HB1 . 25963 1 56 . 1 1 9 9 PRO HG2 H 1 1.730 0.006 . 2 . . . A 9 PRO HG2 . 25963 1 57 . 1 1 9 9 PRO HG3 H 1 1.626 0.01 . 2 . . . A 9 PRO HG1 . 25963 1 58 . 1 1 9 9 PRO HD2 H 1 3.402 0.01 . 2 . . . A 9 PRO HD2 . 25963 1 59 . 1 1 9 9 PRO HD3 H 1 3.314 0.01 . 2 . . . A 9 PRO HD1 . 25963 1 60 . 1 1 10 10 PHE H H 1 9.132 0.01 . 1 . . . A 10 PHE H . 25963 1 61 . 1 1 10 10 PHE HA H 1 4.688 0.01 . 1 . . . A 10 PHE HA . 25963 1 62 . 1 1 10 10 PHE HB2 H 1 3.658 0.001 . 2 . . . A 10 PHE HB2 . 25963 1 63 . 1 1 10 10 PHE HB3 H 1 3.439 0.01 . 2 . . . A 10 PHE HB1 . 25963 1 64 . 1 1 10 10 PHE HD1 H 1 7.242 0.01 . 3 . . . A 10 PHE HD1 . 25963 1 65 . 1 1 10 10 PHE HD2 H 1 7.242 0.01 . 3 . . . A 10 PHE HD2 . 25963 1 66 . 1 1 10 10 PHE HE1 H 1 7.547 0.01 . 3 . . . A 10 PHE HE1 . 25963 1 67 . 1 1 10 10 PHE HE2 H 1 7.547 0.01 . 3 . . . A 10 PHE HE2 . 25963 1 68 . 1 1 11 11 PHE H H 1 7.353 0.01 . 1 . . . A 11 PHE H . 25963 1 69 . 1 1 11 11 PHE HA H 1 5.450 0.002 . 1 . . . A 11 PHE HA . 25963 1 70 . 1 1 11 11 PHE HB2 H 1 3.078 0.005 . 2 . . . A 11 PHE HB2 . 25963 1 71 . 1 1 11 11 PHE HB3 H 1 2.747 0.002 . 2 . . . A 11 PHE HB1 . 25963 1 72 . 1 1 11 11 PHE HD1 H 1 7.100 0.002 . 3 . . . A 11 PHE HD1 . 25963 1 73 . 1 1 11 11 PHE HD2 H 1 7.100 0.002 . 3 . . . A 11 PHE HD2 . 25963 1 74 . 1 1 11 11 PHE HE1 H 1 7.197 0.001 . 3 . . . A 11 PHE HE1 . 25963 1 75 . 1 1 11 11 PHE HE2 H 1 7.197 0.001 . 3 . . . A 11 PHE HE2 . 25963 1 76 . 1 1 12 12 THR H H 1 8.617 0.01 . 1 . . . A 12 THR H . 25963 1 77 . 1 1 12 12 THR HA H 1 4.423 0.01 . 1 . . . A 12 THR HA . 25963 1 78 . 1 1 12 12 THR HB H 1 3.789 0.004 . 1 . . . A 12 THR HB . 25963 1 79 . 1 1 12 12 THR HG21 H 1 0.951 0.01 . 1 . . . A 12 THR HG21 . 25963 1 80 . 1 1 12 12 THR HG22 H 1 0.951 0.01 . 1 . . . A 12 THR HG22 . 25963 1 81 . 1 1 12 12 THR HG23 H 1 0.951 0.01 . 1 . . . A 12 THR HG23 . 25963 1 82 . 1 1 13 13 CYS H H 1 8.473 0.01 . 1 . . . A 13 CYS H . 25963 1 83 . 1 1 13 13 CYS HA H 1 5.564 0.001 . 1 . . . A 13 CYS HA . 25963 1 84 . 1 1 13 13 CYS HB2 H 1 2.923 0.001 . 2 . . . A 13 CYS HB2 . 25963 1 85 . 1 1 13 13 CYS HB3 H 1 2.887 0.002 . 2 . . . A 13 CYS HB1 . 25963 1 86 . 1 1 14 14 ASP H H 1 8.792 0.01 . 1 . . . A 14 ASP H . 25963 1 87 . 1 1 14 14 ASP HA H 1 5.179 0.004 . 1 . . . A 14 ASP HA . 25963 1 88 . 1 1 14 14 ASP HB2 H 1 3.094 0.01 . 2 . . . A 14 ASP HB2 . 25963 1 89 . 1 1 14 14 ASP HB3 H 1 2.861 0.01 . 2 . . . A 14 ASP HB1 . 25963 1 90 . 1 1 15 15 PRO HA H 1 4.500 0.01 . 1 . . . A 15 PRO HA . 25963 1 91 . 1 1 15 15 PRO HB2 H 1 2.247 0.01 . 2 . . . A 15 PRO HB2 . 25963 1 92 . 1 1 15 15 PRO HB3 H 1 2.029 0.01 . 2 . . . A 15 PRO HB1 . 25963 1 93 . 1 1 15 15 PRO HG2 H 1 2.093 0.01 . 2 . . . A 15 PRO HG2 . 25963 1 94 . 1 1 15 15 PRO HG3 H 1 2.093 0.01 . 2 . . . A 15 PRO HG1 . 25963 1 95 . 1 1 15 15 PRO HD2 H 1 3.850 0.001 . 2 . . . A 15 PRO HD2 . 25963 1 96 . 1 1 15 15 PRO HD3 H 1 3.850 0.001 . 2 . . . A 15 PRO HD1 . 25963 1 97 . 1 1 16 16 ASN H H 1 8.263 0.01 . 1 . . . A 16 ASN H . 25963 1 98 . 1 1 16 16 ASN HA H 1 4.741 0.01 . 1 . . . A 16 ASN HA . 25963 1 99 . 1 1 16 16 ASN HB2 H 1 2.855 0.01 . 2 . . . A 16 ASN HB2 . 25963 1 100 . 1 1 16 16 ASN HB3 H 1 2.743 0.003 . 2 . . . A 16 ASN HB1 . 25963 1 stop_ save_