################################### # 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 25539 _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' . . . 25539 1 2 '2D 1H-1H NOESY' . . . 25539 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 LEU HA H 1 4.046 0.010 . 1 . . . A 1 LEU HA . 25539 1 2 . 1 1 1 1 LEU HB2 H 1 1.920 0.030 . 1 . . . A 1 LEU HB2 . 25539 1 3 . 1 1 1 1 LEU HB3 H 1 1.920 0.030 . 1 . . . A 1 LEU HB3 . 25539 1 4 . 1 1 1 1 LEU HD11 H 1 0.773 0.020 . 1 . . . A 1 LEU HD11 . 25539 1 5 . 1 1 1 1 LEU HD12 H 1 0.773 0.020 . 1 . . . A 1 LEU HD12 . 25539 1 6 . 1 1 1 1 LEU HD13 H 1 0.773 0.020 . 1 . . . A 1 LEU HD13 . 25539 1 7 . 1 1 1 1 LEU HD21 H 1 0.896 0.020 . 1 . . . A 1 LEU HD21 . 25539 1 8 . 1 1 1 1 LEU HD22 H 1 0.896 0.020 . 1 . . . A 1 LEU HD22 . 25539 1 9 . 1 1 1 1 LEU HD23 H 1 0.896 0.020 . 1 . . . A 1 LEU HD23 . 25539 1 10 . 1 1 2 2 VAL H H 1 8.400 0.020 . 1 . . . A 2 VAL H . 25539 1 11 . 1 1 2 2 VAL HA H 1 4.243 0.030 . 1 . . . A 2 VAL HA . 25539 1 12 . 1 1 2 2 VAL HB H 1 1.967 0.020 . 1 . . . A 2 VAL HB . 25539 1 13 . 1 1 2 2 VAL HG11 H 1 0.876 0.020 . 1 . . . A 2 VAL HG11 . 25539 1 14 . 1 1 2 2 VAL HG12 H 1 0.876 0.020 . 1 . . . A 2 VAL HG12 . 25539 1 15 . 1 1 2 2 VAL HG13 H 1 0.876 0.020 . 1 . . . A 2 VAL HG13 . 25539 1 16 . 1 1 2 2 VAL HG21 H 1 0.876 0.020 . 1 . . . A 2 VAL HG21 . 25539 1 17 . 1 1 2 2 VAL HG22 H 1 0.876 0.020 . 1 . . . A 2 VAL HG22 . 25539 1 18 . 1 1 2 2 VAL HG23 H 1 0.876 0.020 . 1 . . . A 2 VAL HG23 . 25539 1 19 . 1 1 3 3 ARG H H 1 8.389 0.020 . 1 . . . A 3 ARG H . 25539 1 20 . 1 1 3 3 ARG HA H 1 4.292 0.010 . 1 . . . A 3 ARG HA . 25539 1 21 . 1 1 3 3 ARG HB2 H 1 1.638 0.010 . 1 . . . A 3 ARG HB2 . 25539 1 22 . 1 1 3 3 ARG HB3 H 1 1.697 0.010 . 1 . . . A 3 ARG HB3 . 25539 1 23 . 1 1 3 3 ARG HG2 H 1 1.446 0.040 . 1 . . . A 3 ARG HG2 . 25539 1 24 . 1 1 3 3 ARG HG3 H 1 1.537 0.020 . 1 . . . A 3 ARG HG3 . 25539 1 25 . 1 1 3 3 ARG HD2 H 1 3.123 0.020 . 1 . . . A 3 ARG HD2 . 25539 1 26 . 1 1 3 3 ARG HD3 H 1 3.123 0.020 . 1 . . . A 3 ARG HD3 . 25539 1 27 . 1 1 4 4 TYR H H 1 8.389 0.010 . 1 . . . A 4 TYR H . 25539 1 28 . 1 1 4 4 TYR HA H 1 4.640 0.010 . 1 . . . A 4 TYR HA . 25539 1 29 . 1 1 4 4 TYR HB2 H 1 2.902 0.020 . 1 . . . A 4 TYR HB2 . 25539 1 30 . 1 1 4 4 TYR HB3 H 1 3.024 0.020 . 1 . . . A 4 TYR HB3 . 25539 1 31 . 1 1 4 4 TYR HD1 H 1 7.096 0.020 . 1 . . . A 4 TYR HD1 . 25539 1 32 . 1 1 4 4 TYR HD2 H 1 7.096 0.020 . 1 . . . A 4 TYR HD2 . 25539 1 33 . 1 1 4 4 TYR HE1 H 1 6.774 0.020 . 1 . . . A 4 TYR HE1 . 25539 1 34 . 1 1 4 4 TYR HE2 H 1 6.774 0.020 . 1 . . . A 4 TYR HE2 . 25539 1 35 . 1 1 5 5 THR H H 1 8.181 0.020 . 1 . . . A 5 THR H . 25539 1 36 . 1 1 5 5 THR HA H 1 4.601 0.020 . 1 . . . A 5 THR HA . 25539 1 37 . 1 1 5 5 THR HB H 1 4.134 0.020 . 1 . . . A 5 THR HB . 25539 1 38 . 1 1 5 5 THR HG21 H 1 1.217 0.010 . 1 . . . A 5 THR HG21 . 25539 1 39 . 1 1 5 5 THR HG22 H 1 1.217 0.010 . 1 . . . A 5 THR HG22 . 25539 1 40 . 1 1 5 5 THR HG23 H 1 1.217 0.010 . 1 . . . A 5 THR HG23 . 25539 1 41 . 1 1 6 6 LYS H H 1 8.449 0.020 . 1 . . . A 6 LYS H . 25539 1 42 . 1 1 6 6 LYS HA H 1 4.240 0.020 . 1 . . . A 6 LYS HA . 25539 1 43 . 1 1 6 6 LYS HB2 H 1 1.700 0.030 . 1 . . . A 6 LYS HB2 . 25539 1 44 . 1 1 6 6 LYS HB3 H 1 1.790 0.030 . 1 . . . A 6 LYS HB3 . 25539 1 45 . 1 1 6 6 LYS HG2 H 1 1.374 0.020 . 1 . . . A 6 LYS HG2 . 25539 1 46 . 1 1 6 6 LYS HG3 H 1 1.374 0.020 . 1 . . . A 6 LYS HG3 . 25539 1 47 . 1 1 6 6 LYS HD2 H 1 1.419 0.020 . 1 . . . A 6 LYS HD2 . 25539 1 48 . 1 1 6 6 LYS HD3 H 1 1.419 0.020 . 1 . . . A 6 LYS HD3 . 25539 1 49 . 1 1 6 6 LYS HE2 H 1 2.972 0.020 . 1 . . . A 6 LYS HE2 . 25539 1 50 . 1 1 6 6 LYS HE3 H 1 2.972 0.020 . 1 . . . A 6 LYS HE3 . 25539 1 51 . 1 1 7 7 LYS H H 1 8.356 0.020 . 1 . . . A 7 LYS H . 25539 1 52 . 1 1 7 7 LYS HA H 1 4.292 0.020 . 1 . . . A 7 LYS HA . 25539 1 53 . 1 1 7 7 LYS HB2 H 1 1.690 0.030 . 1 . . . A 7 LYS HB2 . 25539 1 54 . 1 1 7 7 LYS HB3 H 1 1.755 0.030 . 1 . . . A 7 LYS HB3 . 25539 1 55 . 1 1 7 7 LYS HG2 H 1 1.329 0.030 . 1 . . . A 7 LYS HG2 . 25539 1 56 . 1 1 7 7 LYS HG3 H 1 1.329 0.030 . 1 . . . A 7 LYS HG3 . 25539 1 57 . 1 1 7 7 LYS HD2 H 1 1.398 0.020 . 1 . . . A 7 LYS HD2 . 25539 1 58 . 1 1 7 7 LYS HD3 H 1 1.398 0.020 . 1 . . . A 7 LYS HD3 . 25539 1 59 . 1 1 7 7 LYS HE2 H 1 2.961 0.020 . 1 . . . A 7 LYS HE2 . 25539 1 60 . 1 1 7 7 LYS HE3 H 1 2.961 0.020 . 1 . . . A 7 LYS HE3 . 25539 1 61 . 1 1 8 8 VAL H H 1 8.202 0.020 . 1 . . . A 8 VAL H . 25539 1 62 . 1 1 8 8 VAL HA H 1 4.405 0.010 . 1 . . . A 8 VAL HA . 25539 1 63 . 1 1 8 8 VAL HB H 1 2.068 0.010 . 1 . . . A 8 VAL HB . 25539 1 64 . 1 1 8 8 VAL HG11 H 1 0.906 0.020 . 1 . . . A 8 VAL HG11 . 25539 1 65 . 1 1 8 8 VAL HG12 H 1 0.906 0.020 . 1 . . . A 8 VAL HG12 . 25539 1 66 . 1 1 8 8 VAL HG13 H 1 0.906 0.020 . 1 . . . A 8 VAL HG13 . 25539 1 67 . 1 1 8 8 VAL HG21 H 1 0.940 0.020 . 1 . . . A 8 VAL HG21 . 25539 1 68 . 1 1 8 8 VAL HG22 H 1 0.940 0.020 . 1 . . . A 8 VAL HG22 . 25539 1 69 . 1 1 8 8 VAL HG23 H 1 0.940 0.020 . 1 . . . A 8 VAL HG23 . 25539 1 70 . 1 1 9 9 PRO HA H 1 4.358 0.020 . 1 . . . A 9 PRO HA . 25539 1 71 . 1 1 9 9 PRO HB2 H 1 1.856 0.020 . 1 . . . A 9 PRO HB2 . 25539 1 72 . 1 1 9 9 PRO HB3 H 1 2.263 0.020 . 1 . . . A 9 PRO HB3 . 25539 1 73 . 1 1 9 9 PRO HG2 H 1 1.951 0.010 . 1 . . . A 9 PRO HG2 . 25539 1 74 . 1 1 9 9 PRO HG3 H 1 2.035 0.010 . 1 . . . A 9 PRO HG3 . 25539 1 75 . 1 1 9 9 PRO HD2 H 1 3.669 0.010 . 1 . . . A 9 PRO HD2 . 25539 1 76 . 1 1 9 9 PRO HD3 H 1 3.833 0.010 . 1 . . . A 9 PRO HD3 . 25539 1 77 . 1 1 10 10 GLN H H 1 8.428 0.020 . 1 . . . A 10 GLN H . 25539 1 78 . 1 1 10 10 GLN HA H 1 4.319 0.020 . 1 . . . A 10 GLN HA . 25539 1 79 . 1 1 10 10 GLN HB2 H 1 1.954 0.020 . 1 . . . A 10 GLN HB2 . 25539 1 80 . 1 1 10 10 GLN HB3 H 1 2.049 0.020 . 1 . . . A 10 GLN HB3 . 25539 1 81 . 1 1 10 10 GLN HG2 H 1 2.353 0.020 . 1 . . . A 10 GLN HG2 . 25539 1 82 . 1 1 10 10 GLN HG3 H 1 2.353 0.020 . 1 . . . A 10 GLN HG3 . 25539 1 83 . 1 1 10 10 GLN HE21 H 1 7.518 0.020 . 1 . . . A 10 GLN HE21 . 25539 1 84 . 1 1 10 10 GLN HE22 H 1 6.871 0.020 . 1 . . . A 10 GLN HE22 . 25539 1 85 . 1 1 11 11 VAL H H 1 8.214 0.020 . 1 . . . A 11 VAL H . 25539 1 86 . 1 1 11 11 VAL HA H 1 4.170 0.020 . 1 . . . A 11 VAL HA . 25539 1 87 . 1 1 11 11 VAL HB H 1 2.069 0.020 . 1 . . . A 11 VAL HB . 25539 1 88 . 1 1 11 11 VAL HG11 H 1 0.910 0.020 . 1 . . . A 11 VAL HG11 . 25539 1 89 . 1 1 11 11 VAL HG12 H 1 0.910 0.020 . 1 . . . A 11 VAL HG12 . 25539 1 90 . 1 1 11 11 VAL HG13 H 1 0.910 0.020 . 1 . . . A 11 VAL HG13 . 25539 1 91 . 1 1 11 11 VAL HG21 H 1 0.910 0.020 . 1 . . . A 11 VAL HG21 . 25539 1 92 . 1 1 11 11 VAL HG22 H 1 0.910 0.020 . 1 . . . A 11 VAL HG22 . 25539 1 93 . 1 1 11 11 VAL HG23 H 1 0.910 0.020 . 1 . . . A 11 VAL HG23 . 25539 1 94 . 1 1 12 12 SER H H 1 8.435 0.020 . 1 . . . A 12 SER H . 25539 1 95 . 1 1 12 12 SER HA H 1 4.508 0.020 . 1 . . . A 12 SER HA . 25539 1 96 . 1 1 12 12 SER HB2 H 1 3.829 0.020 . 1 . . . A 12 SER HB2 . 25539 1 97 . 1 1 12 12 SER HB3 H 1 3.829 0.020 . 1 . . . A 12 SER HB3 . 25539 1 98 . 1 1 13 13 THR H H 1 8.187 0.020 . 1 . . . A 13 THR H . 25539 1 99 . 1 1 13 13 THR HA H 1 4.263 0.020 . 1 . . . A 13 THR HA . 25539 1 100 . 1 1 13 13 THR HB H 1 4.087 0.020 . 1 . . . A 13 THR HB . 25539 1 101 . 1 1 13 13 THR HG21 H 1 1.129 0.020 . 1 . . . A 13 THR HG21 . 25539 1 102 . 1 1 13 13 THR HG22 H 1 1.129 0.020 . 1 . . . A 13 THR HG22 . 25539 1 103 . 1 1 13 13 THR HG23 H 1 1.129 0.020 . 1 . . . A 13 THR HG23 . 25539 1 104 . 1 1 14 14 PRO HA H 1 4.465 0.020 . 1 . . . A 14 PRO HA . 25539 1 105 . 1 1 14 14 PRO HB2 H 1 2.055 0.020 . 1 . . . A 14 PRO HB2 . 25539 1 106 . 1 1 14 14 PRO HB3 H 1 2.287 0.020 . 1 . . . A 14 PRO HB3 . 25539 1 107 . 1 1 14 14 PRO HG2 H 1 1.910 0.030 . 1 . . . A 14 PRO HG2 . 25539 1 108 . 1 1 14 14 PRO HG3 H 1 1.983 0.030 . 1 . . . A 14 PRO HG3 . 25539 1 109 . 1 1 14 14 PRO HD2 H 1 3.704 0.030 . 1 . . . A 14 PRO HD2 . 25539 1 110 . 1 1 14 14 PRO HD3 H 1 3.826 0.030 . 1 . . . A 14 PRO HD3 . 25539 1 111 . 1 1 15 15 THR H H 1 8.265 0.020 . 1 . . . A 15 THR H . 25539 1 112 . 1 1 15 15 THR HA H 1 4.291 0.010 . 1 . . . A 15 THR HA . 25539 1 113 . 1 1 15 15 THR HB H 1 4.186 0.010 . 1 . . . A 15 THR HB . 25539 1 114 . 1 1 15 15 THR HG21 H 1 1.204 0.020 . 1 . . . A 15 THR HG21 . 25539 1 115 . 1 1 15 15 THR HG22 H 1 1.204 0.020 . 1 . . . A 15 THR HG22 . 25539 1 116 . 1 1 15 15 THR HG23 H 1 1.204 0.020 . 1 . . . A 15 THR HG23 . 25539 1 117 . 1 1 16 16 LEU H H 1 7.904 0.010 . 1 . . . A 16 LEU H . 25539 1 118 . 1 1 16 16 LEU HA H 1 4.200 0.010 . 1 . . . A 16 LEU HA . 25539 1 119 . 1 1 16 16 LEU HB2 H 1 1.556 0.020 . 1 . . . A 16 LEU HB2 . 25539 1 120 . 1 1 16 16 LEU HB3 H 1 1.556 0.020 . 1 . . . A 16 LEU HB3 . 25539 1 121 . 1 1 16 16 LEU HD11 H 1 0.866 0.020 . 1 . . . A 16 LEU HD11 . 25539 1 122 . 1 1 16 16 LEU HD12 H 1 0.866 0.020 . 1 . . . A 16 LEU HD12 . 25539 1 123 . 1 1 16 16 LEU HD13 H 1 0.866 0.020 . 1 . . . A 16 LEU HD13 . 25539 1 124 . 1 1 16 16 LEU HD21 H 1 0.866 0.020 . 1 . . . A 16 LEU HD21 . 25539 1 125 . 1 1 16 16 LEU HD22 H 1 0.866 0.020 . 1 . . . A 16 LEU HD22 . 25539 1 126 . 1 1 16 16 LEU HD23 H 1 0.866 0.020 . 1 . . . A 16 LEU HD23 . 25539 1 stop_ save_