################################### # 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 34410 _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 . _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 TOCSY' . . . 34410 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 34410 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 2 2 ARG H H 1 7.228 . . . . . . . A 2 ARG H . 34410 1 2 . 1 . 1 2 2 ARG HA H 1 3.091 . . . . . . . A 2 ARG HA . 34410 1 3 . 1 . 1 2 2 ARG HB2 H 1 2.030 . . . . . . . A 2 ARG HB2 . 34410 1 4 . 1 . 1 2 2 ARG HB3 H 1 2.030 . . . . . . . A 2 ARG HB3 . 34410 1 5 . 1 . 1 2 2 ARG HG2 H 1 1.614 . . . . . . . A 2 ARG HG2 . 34410 1 6 . 1 . 1 2 2 ARG HG3 H 1 1.614 . . . . . . . A 2 ARG HG3 . 34410 1 7 . 1 . 1 3 3 ARG H H 1 8.035 . . . . . . . A 3 ARG H . 34410 1 8 . 1 . 1 3 3 ARG HA H 1 4.512 . . . . . . . A 3 ARG HA . 34410 1 9 . 1 . 1 3 3 ARG HB2 H 1 1.834 . . . . . . . A 3 ARG HB2 . 34410 1 10 . 1 . 1 3 3 ARG HB3 H 1 1.834 . . . . . . . A 3 ARG HB3 . 34410 1 11 . 1 . 1 3 3 ARG HG2 H 1 1.707 . . . . . . . A 3 ARG HG2 . 34410 1 12 . 1 . 1 3 3 ARG HG3 H 1 1.707 . . . . . . . A 3 ARG HG3 . 34410 1 13 . 1 . 1 3 3 ARG HD2 H 1 3.159 . . . . . . . A 3 ARG HD2 . 34410 1 14 . 1 . 1 3 3 ARG HD3 H 1 3.159 . . . . . . . A 3 ARG HD3 . 34410 1 15 . 1 . 1 4 4 LYS H H 1 8.075 . . . . . . . A 4 LYS H . 34410 1 16 . 1 . 1 4 4 LYS HA H 1 4.299 . . . . . . . A 4 LYS HA . 34410 1 17 . 1 . 1 4 4 LYS HG2 H 1 1.708 . . . . . . . A 4 LYS HG2 . 34410 1 18 . 1 . 1 4 4 LYS HG3 H 1 1.708 . . . . . . . A 4 LYS HG3 . 34410 1 19 . 1 . 1 4 4 LYS HD2 H 1 1.832 . . . . . . . A 4 LYS HD2 . 34410 1 20 . 1 . 1 4 4 LYS HD3 H 1 1.832 . . . . . . . A 4 LYS HD3 . 34410 1 21 . 1 . 1 4 4 LYS HE2 H 1 3.009 . . . . . . . A 4 LYS HE2 . 34410 1 22 . 1 . 1 4 4 LYS HE3 H 1 3.009 . . . . . . . A 4 LYS HE3 . 34410 1 23 . 1 . 1 5 5 ARG H H 1 7.153 . . . . . . . A 5 ARG H . 34410 1 24 . 1 . 1 5 5 ARG HA H 1 4.326 . . . . . . . A 5 ARG HA . 34410 1 25 . 1 . 1 5 5 ARG HB2 H 1 1.883 . . . . . . . A 5 ARG HB2 . 34410 1 26 . 1 . 1 5 5 ARG HB3 H 1 1.823 . . . . . . . A 5 ARG HB3 . 34410 1 27 . 1 . 1 5 5 ARG HG2 H 1 1.668 . . . . . . . A 5 ARG HG2 . 34410 1 28 . 1 . 1 5 5 ARG HG3 H 1 1.668 . . . . . . . A 5 ARG HG3 . 34410 1 29 . 1 . 1 5 5 ARG HD2 H 1 3.185 . . . . . . . A 5 ARG HD2 . 34410 1 30 . 1 . 1 5 5 ARG HD3 H 1 3.185 . . . . . . . A 5 ARG HD3 . 34410 1 31 . 1 . 1 6 6 LYS H H 1 7.911 . . . . . . . A 6 LYS H . 34410 1 32 . 1 . 1 6 6 LYS HA H 1 3.973 . . . . . . . A 6 LYS HA . 34410 1 33 . 1 . 1 6 6 LYS HG2 H 1 1.585 . . . . . . . A 6 LYS HG2 . 34410 1 34 . 1 . 1 6 6 LYS HG3 H 1 1.585 . . . . . . . A 6 LYS HG3 . 34410 1 35 . 1 . 1 6 6 LYS HD2 H 1 1.715 . . . . . . . A 6 LYS HD2 . 34410 1 36 . 1 . 1 6 6 LYS HD3 H 1 1.715 . . . . . . . A 6 LYS HD3 . 34410 1 37 . 1 . 1 6 6 LYS HE2 H 1 2.964 . . . . . . . A 6 LYS HE2 . 34410 1 38 . 1 . 1 6 6 LYS HE3 H 1 2.964 . . . . . . . A 6 LYS HE3 . 34410 1 39 . 1 . 1 7 7 TRP H H 1 7.429 . . . . . . . A 7 TRP H . 34410 1 40 . 1 . 1 7 7 TRP HA H 1 4.385 . . . . . . . A 7 TRP HA . 34410 1 41 . 1 . 1 7 7 TRP HB2 H 1 3.289 . . . . . . . A 7 TRP HB2 . 34410 1 42 . 1 . 1 7 7 TRP HB3 H 1 3.228 . . . . . . . A 7 TRP HB3 . 34410 1 43 . 1 . 1 8 8 LEU H H 1 8.372 . . . . . . . A 8 LEU H . 34410 1 44 . 1 . 1 8 8 LEU HA H 1 3.790 . . . . . . . A 8 LEU HA . 34410 1 45 . 1 . 1 8 8 LEU HG H 1 1.913 . . . . . . . A 8 LEU HG . 34410 1 46 . 1 . 1 8 8 LEU HD11 H 1 0.920 . . . . . . . A 8 LEU HD11 . 34410 1 47 . 1 . 1 8 8 LEU HD12 H 1 0.920 . . . . . . . A 8 LEU HD12 . 34410 1 48 . 1 . 1 8 8 LEU HD13 H 1 0.920 . . . . . . . A 8 LEU HD13 . 34410 1 49 . 1 . 1 8 8 LEU HD21 H 1 0.823 . . . . . . . A 8 LEU HD21 . 34410 1 50 . 1 . 1 8 8 LEU HD22 H 1 0.823 . . . . . . . A 8 LEU HD22 . 34410 1 51 . 1 . 1 8 8 LEU HD23 H 1 0.823 . . . . . . . A 8 LEU HD23 . 34410 1 52 . 1 . 1 9 9 ARG H H 1 8.536 . . . . . . . A 9 ARG H . 34410 1 53 . 1 . 1 9 9 ARG HA H 1 4.326 . . . . . . . A 9 ARG HA . 34410 1 54 . 1 . 1 9 9 ARG HB2 H 1 1.893 . . . . . . . A 9 ARG HB2 . 34410 1 55 . 1 . 1 9 9 ARG HB3 H 1 1.831 . . . . . . . A 9 ARG HB3 . 34410 1 56 . 1 . 1 9 9 ARG HG2 H 1 1.674 . . . . . . . A 9 ARG HG2 . 34410 1 57 . 1 . 1 9 9 ARG HG3 H 1 1.674 . . . . . . . A 9 ARG HG3 . 34410 1 58 . 1 . 1 9 9 ARG HD2 H 1 3.209 . . . . . . . A 9 ARG HD2 . 34410 1 59 . 1 . 1 9 9 ARG HD3 H 1 3.209 . . . . . . . A 9 ARG HD3 . 34410 1 60 . 1 . 1 10 10 ARG H H 1 8.061 . . . . . . . A 10 ARG H . 34410 1 61 . 1 . 1 10 10 ARG HA H 1 3.985 . . . . . . . A 10 ARG HA . 34410 1 62 . 1 . 1 10 10 ARG HB2 H 1 1.891 . . . . . . . A 10 ARG HB2 . 34410 1 63 . 1 . 1 10 10 ARG HB3 H 1 1.891 . . . . . . . A 10 ARG HB3 . 34410 1 64 . 1 . 1 10 10 ARG HG2 H 1 1.641 . . . . . . . A 10 ARG HG2 . 34410 1 65 . 1 . 1 10 10 ARG HG3 H 1 1.641 . . . . . . . A 10 ARG HG3 . 34410 1 66 . 1 . 1 10 10 ARG HD2 H 1 3.177 . . . . . . . A 10 ARG HD2 . 34410 1 67 . 1 . 1 10 10 ARG HD3 H 1 3.177 . . . . . . . A 10 ARG HD3 . 34410 1 68 . 1 . 1 11 11 ILE H H 1 8.202 . . . . . . . A 11 ILE H . 34410 1 69 . 1 . 1 11 11 ILE HA H 1 4.022 . . . . . . . A 11 ILE HA . 34410 1 70 . 1 . 1 11 11 ILE HB H 1 1.989 . . . . . . . A 11 ILE HB . 34410 1 71 . 1 . 1 11 11 ILE HG12 H 1 1.832 . . . . . . . A 11 ILE HG12 . 34410 1 72 . 1 . 1 11 11 ILE HG13 H 1 1.713 . . . . . . . A 11 ILE HG13 . 34410 1 73 . 1 . 1 11 11 ILE HD11 H 1 0.923 . . . . . . . A 11 ILE HD11 . 34410 1 74 . 1 . 1 11 11 ILE HD12 H 1 0.923 . . . . . . . A 11 ILE HD12 . 34410 1 75 . 1 . 1 11 11 ILE HD13 H 1 0.923 . . . . . . . A 11 ILE HD13 . 34410 1 76 . 1 . 1 12 12 GLY H H 1 8.103 . . . . . . . A 12 GLY H . 34410 1 77 . 1 . 1 12 12 GLY HA2 H 1 3.914 . . . . . . . A 12 GLY HA2 . 34410 1 78 . 1 . 1 12 12 GLY HA3 H 1 3.914 . . . . . . . A 12 GLY HA3 . 34410 1 79 . 1 . 1 13 13 LYS H H 1 8.284 . . . . . . . A 13 LYS H . 34410 1 80 . 1 . 1 13 13 LYS HA H 1 4.220 . . . . . . . A 13 LYS HA . 34410 1 81 . 1 . 1 13 13 LYS HG2 H 1 1.428 . . . . . . . A 13 LYS HG2 . 34410 1 82 . 1 . 1 13 13 LYS HG3 H 1 1.428 . . . . . . . A 13 LYS HG3 . 34410 1 83 . 1 . 1 13 13 LYS HD2 H 1 1.780 . . . . . . . A 13 LYS HD2 . 34410 1 84 . 1 . 1 13 13 LYS HD3 H 1 1.780 . . . . . . . A 13 LYS HD3 . 34410 1 85 . 1 . 1 13 13 LYS HE2 H 1 2.983 . . . . . . . A 13 LYS HE2 . 34410 1 86 . 1 . 1 13 13 LYS HE3 H 1 2.983 . . . . . . . A 13 LYS HE3 . 34410 1 87 . 1 . 1 14 14 GLY H H 1 8.249 . . . . . . . A 14 GLY H . 34410 1 88 . 1 . 1 14 14 GLY HA2 H 1 3.887 . . . . . . . A 14 GLY HA2 . 34410 1 89 . 1 . 1 14 14 GLY HA3 H 1 3.887 . . . . . . . A 14 GLY HA3 . 34410 1 90 . 1 . 1 15 15 VAL H H 1 8.558 . . . . . . . A 15 VAL H . 34410 1 91 . 1 . 1 15 15 VAL HA H 1 3.582 . . . . . . . A 15 VAL HA . 34410 1 92 . 1 . 1 15 15 VAL HB H 1 2.289 . . . . . . . A 15 VAL HB . 34410 1 93 . 1 . 1 15 15 VAL HG11 H 1 1.041 . . . . . . . A 15 VAL HG11 . 34410 1 94 . 1 . 1 15 15 VAL HG12 H 1 1.041 . . . . . . . A 15 VAL HG12 . 34410 1 95 . 1 . 1 15 15 VAL HG13 H 1 1.041 . . . . . . . A 15 VAL HG13 . 34410 1 96 . 1 . 1 15 15 VAL HG21 H 1 0.917 . . . . . . . A 15 VAL HG21 . 34410 1 97 . 1 . 1 15 15 VAL HG22 H 1 0.917 . . . . . . . A 15 VAL HG22 . 34410 1 98 . 1 . 1 15 15 VAL HG23 H 1 0.917 . . . . . . . A 15 VAL HG23 . 34410 1 99 . 1 . 1 16 16 LYS H H 1 7.437 . . . . . . . A 16 LYS H . 34410 1 100 . 1 . 1 16 16 LYS HG2 H 1 1.555 . . . . . . . A 16 LYS HG2 . 34410 1 101 . 1 . 1 16 16 LYS HG3 H 1 1.555 . . . . . . . A 16 LYS HG3 . 34410 1 102 . 1 . 1 16 16 LYS HE2 H 1 2.825 . . . . . . . A 16 LYS HE2 . 34410 1 103 . 1 . 1 16 16 LYS HE3 H 1 2.825 . . . . . . . A 16 LYS HE3 . 34410 1 104 . 1 . 1 17 17 ILE H H 1 8.118 . . . . . . . A 17 ILE H . 34410 1 105 . 1 . 1 17 17 ILE HA H 1 4.324 . . . . . . . A 17 ILE HA . 34410 1 106 . 1 . 1 17 17 ILE HG12 H 1 1.365 . . . . . . . A 17 ILE HG12 . 34410 1 107 . 1 . 1 17 17 ILE HG13 H 1 1.208 . . . . . . . A 17 ILE HG13 . 34410 1 108 . 1 . 1 18 18 ILE H H 1 7.791 . . . . . . . A 18 ILE H . 34410 1 109 . 1 . 1 18 18 ILE HA H 1 4.471 . . . . . . . A 18 ILE HA . 34410 1 110 . 1 . 1 18 18 ILE HB H 1 1.826 . . . . . . . A 18 ILE HB . 34410 1 111 . 1 . 1 18 18 ILE HG12 H 1 1.707 . . . . . . . A 18 ILE HG12 . 34410 1 112 . 1 . 1 18 18 ILE HD11 H 1 0.937 . . . . . . . A 18 ILE HD11 . 34410 1 113 . 1 . 1 18 18 ILE HD12 H 1 0.937 . . . . . . . A 18 ILE HD12 . 34410 1 114 . 1 . 1 18 18 ILE HD13 H 1 0.937 . . . . . . . A 18 ILE HD13 . 34410 1 115 . 1 . 1 19 19 GLY H H 1 8.090 . . . . . . . A 19 GLY H . 34410 1 116 . 1 . 1 19 19 GLY HA2 H 1 4.068 . . . . . . . A 19 GLY HA2 . 34410 1 117 . 1 . 1 19 19 GLY HA3 H 1 4.068 . . . . . . . A 19 GLY HA3 . 34410 1 118 . 1 . 1 20 20 GLY H H 1 8.161 . . . . . . . A 20 GLY H . 34410 1 119 . 1 . 1 20 20 GLY HA2 H 1 3.834 . . . . . . . A 20 GLY HA2 . 34410 1 120 . 1 . 1 20 20 GLY HA3 H 1 3.834 . . . . . . . A 20 GLY HA3 . 34410 1 121 . 1 . 1 21 21 ALA H H 1 8.566 . . . . . . . A 21 ALA H . 34410 1 122 . 1 . 1 21 21 ALA HA H 1 4.057 . . . . . . . A 21 ALA HA . 34410 1 123 . 1 . 1 21 21 ALA HB1 H 1 1.528 . . . . . . . A 21 ALA HB1 . 34410 1 124 . 1 . 1 21 21 ALA HB2 H 1 1.528 . . . . . . . A 21 ALA HB2 . 34410 1 125 . 1 . 1 21 21 ALA HB3 H 1 1.528 . . . . . . . A 21 ALA HB3 . 34410 1 126 . 1 . 1 22 22 ALA H H 1 8.454 . . . . . . . A 22 ALA H . 34410 1 127 . 1 . 1 22 22 ALA HA H 1 4.036 . . . . . . . A 22 ALA HA . 34410 1 128 . 1 . 1 22 22 ALA HB1 H 1 1.509 . . . . . . . A 22 ALA HB1 . 34410 1 129 . 1 . 1 22 22 ALA HB2 H 1 1.509 . . . . . . . A 22 ALA HB2 . 34410 1 130 . 1 . 1 22 22 ALA HB3 H 1 1.509 . . . . . . . A 22 ALA HB3 . 34410 1 131 . 1 . 1 23 23 LEU H H 1 7.851 . . . . . . . A 23 LEU H . 34410 1 132 . 1 . 1 23 23 LEU HA H 1 4.337 . . . . . . . A 23 LEU HA . 34410 1 133 . 1 . 1 23 23 LEU HB2 H 1 1.791 . . . . . . . A 23 LEU HB2 . 34410 1 134 . 1 . 1 23 23 LEU HB3 H 1 1.791 . . . . . . . A 23 LEU HB3 . 34410 1 135 . 1 . 1 23 23 LEU HG H 1 1.564 . . . . . . . A 23 LEU HG . 34410 1 136 . 1 . 1 23 23 LEU HD11 H 1 0.930 . . . . . . . A 23 LEU HD11 . 34410 1 137 . 1 . 1 23 23 LEU HD12 H 1 0.930 . . . . . . . A 23 LEU HD12 . 34410 1 138 . 1 . 1 23 23 LEU HD13 H 1 0.930 . . . . . . . A 23 LEU HD13 . 34410 1 139 . 1 . 1 23 23 LEU HD21 H 1 0.930 . . . . . . . A 23 LEU HD21 . 34410 1 140 . 1 . 1 23 23 LEU HD22 H 1 0.930 . . . . . . . A 23 LEU HD22 . 34410 1 141 . 1 . 1 23 23 LEU HD23 H 1 0.930 . . . . . . . A 23 LEU HD23 . 34410 1 142 . 1 . 1 24 24 ASP H H 1 7.879 . . . . . . . A 24 ASP H . 34410 1 143 . 1 . 1 24 24 ASP HA H 1 4.563 . . . . . . . A 24 ASP HA . 34410 1 144 . 1 . 1 24 24 ASP HB2 H 1 2.948 . . . . . . . A 24 ASP HB2 . 34410 1 145 . 1 . 1 24 24 ASP HB3 H 1 2.824 . . . . . . . A 24 ASP HB3 . 34410 1 146 . 1 . 1 25 25 HIS H H 1 8.025 . . . . . . . A 25 HIS H . 34410 1 147 . 1 . 1 25 25 HIS HB2 H 1 3.435 . . . . . . . A 25 HIS HB2 . 34410 1 148 . 1 . 1 25 25 HIS HB3 H 1 3.435 . . . . . . . A 25 HIS HB3 . 34410 1 149 . 1 . 1 26 26 LEU H H 1 7.660 . . . . . . . A 26 LEU H . 34410 1 150 . 1 . 1 26 26 LEU HA H 1 4.118 . . . . . . . A 26 LEU HA . 34410 1 151 . 1 . 1 26 26 LEU HG H 1 1.701 . . . . . . . A 26 LEU HG . 34410 1 152 . 1 . 1 26 26 LEU HD11 H 1 1.024 . . . . . . . A 26 LEU HD11 . 34410 1 153 . 1 . 1 26 26 LEU HD12 H 1 1.024 . . . . . . . A 26 LEU HD12 . 34410 1 154 . 1 . 1 26 26 LEU HD13 H 1 1.024 . . . . . . . A 26 LEU HD13 . 34410 1 155 . 1 . 1 26 26 LEU HD21 H 1 1.024 . . . . . . . A 26 LEU HD21 . 34410 1 156 . 1 . 1 26 26 LEU HD22 H 1 1.024 . . . . . . . A 26 LEU HD22 . 34410 1 157 . 1 . 1 26 26 LEU HD23 H 1 1.024 . . . . . . . A 26 LEU HD23 . 34410 1 stop_ save_