################################### # 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_st2(16-35)_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode st2(16-35)_list _Assigned_chem_shift_list.Entry_ID 6651 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $SDS _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $DSS _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 1H-TOCSY 1 $sample_1 isotropic 6651 1 2 1H-NOESY 1 $sample_1 isotropic 6651 1 3 1H-GMQCOSY 1 $sample_1 isotropic 6651 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 VAL HA H 1 3.935 0.02 . 1 . . . . 1 VAL HA . 6651 1 2 . 1 1 1 1 VAL HB H 1 2.290 0.02 . 1 . . . . 1 VAL HB . 6651 1 3 . 1 1 1 1 VAL HG11 H 1 1.007 0.02 . 2 . . . . 1 VAL HG1 . 6651 1 4 . 1 1 1 1 VAL HG12 H 1 1.007 0.02 . 2 . . . . 1 VAL HG1 . 6651 1 5 . 1 1 1 1 VAL HG13 H 1 1.007 0.02 . 2 . . . . 1 VAL HG1 . 6651 1 6 . 1 1 1 1 VAL HG21 H 1 1.108 0.02 . 2 . . . . 1 VAL HG2 . 6651 1 7 . 1 1 1 1 VAL HG22 H 1 1.108 0.02 . 2 . . . . 1 VAL HG2 . 6651 1 8 . 1 1 1 1 VAL HG23 H 1 1.108 0.02 . 2 . . . . 1 VAL HG2 . 6651 1 9 . 1 1 2 2 LEU H H 1 8.615 0.02 . 1 . . . . 2 LEU HN . 6651 1 10 . 1 1 2 2 LEU HA H 1 4.299 0.02 . 1 . . . . 2 LEU HA . 6651 1 11 . 1 1 2 2 LEU HB2 H 1 1.881 0.02 . 2 . . . . 2 LEU HB2 . 6651 1 12 . 1 1 2 2 LEU HG H 1 1.751 0.02 . 1 . . . . 2 LEU HG . 6651 1 13 . 1 1 2 2 LEU HD11 H 1 0.976 0.02 . 2 . . . . 2 LEU HD1 . 6651 1 14 . 1 1 2 2 LEU HD12 H 1 0.976 0.02 . 2 . . . . 2 LEU HD1 . 6651 1 15 . 1 1 2 2 LEU HD13 H 1 0.976 0.02 . 2 . . . . 2 LEU HD1 . 6651 1 16 . 1 1 3 3 ASP H H 1 8.498 0.02 . 1 . . . . 3 ASP HN . 6651 1 17 . 1 1 3 3 ASP HA H 1 4.355 0.02 . 1 . . . . 3 ASP HA . 6651 1 18 . 1 1 3 3 ASP HB2 H 1 2.936 0.02 . 2 . . . . 3 ASP HB2 . 6651 1 19 . 1 1 4 4 LYS H H 1 8.178 0.02 . 1 . . . . 4 LYS HN . 6651 1 20 . 1 1 4 4 LYS HA H 1 4.170 0.02 . 1 . . . . 4 LYS HA . 6651 1 21 . 1 1 4 4 LYS HB2 H 1 2.009 0.02 . 2 . . . . 4 LYS HB2 . 6651 1 22 . 1 1 4 4 LYS HG2 H 1 1.561 0.02 . 2 . . . . 4 LYS HG2 . 6651 1 23 . 1 1 4 4 LYS HD2 H 1 1.752 0.02 . 2 . . . . 4 LYS HD2 . 6651 1 24 . 1 1 4 4 LYS HE2 H 1 3.025 0.02 . 2 . . . . 4 LYS HE2 . 6651 1 25 . 1 1 4 4 LYS HZ1 H 1 7.472 0.02 . 1 . . . . 4 LYS HZ1 . 6651 1 26 . 1 1 4 4 LYS HZ2 H 1 7.472 0.02 . 1 . . . . 4 LYS HZ1 . 6651 1 27 . 1 1 4 4 LYS HZ3 H 1 7.472 0.02 . 1 . . . . 4 LYS HZ1 . 6651 1 28 . 1 1 5 5 VAL H H 1 7.522 0.02 . 1 . . . . 5 VAL HN . 6651 1 29 . 1 1 5 5 VAL HA H 1 3.596 0.02 . 1 . . . . 5 VAL HA . 6651 1 30 . 1 1 5 5 VAL HB H 1 2.291 0.02 . 1 . . . . 5 VAL HB . 6651 1 31 . 1 1 5 5 VAL HG11 H 1 0.947 0.02 . 2 . . . . 5 VAL HG1 . 6651 1 32 . 1 1 5 5 VAL HG12 H 1 0.947 0.02 . 2 . . . . 5 VAL HG1 . 6651 1 33 . 1 1 5 5 VAL HG13 H 1 0.947 0.02 . 2 . . . . 5 VAL HG1 . 6651 1 34 . 1 1 5 5 VAL HG21 H 1 1.091 0.02 . 2 . . . . 5 VAL HG2 . 6651 1 35 . 1 1 5 5 VAL HG22 H 1 1.091 0.02 . 2 . . . . 5 VAL HG2 . 6651 1 36 . 1 1 5 5 VAL HG23 H 1 1.091 0.02 . 2 . . . . 5 VAL HG2 . 6651 1 37 . 1 1 6 6 LEU H H 1 8.171 0.02 . 1 . . . . 6 LEU HN . 6651 1 38 . 1 1 6 6 LEU HA H 1 4.021 0.02 . 1 . . . . 6 LEU HA . 6651 1 39 . 1 1 6 6 LEU HB2 H 1 1.874 0.02 . 2 . . . . 6 LEU HB2 . 6651 1 40 . 1 1 6 6 LEU HG H 1 1.585 0.02 . 1 . . . . 6 LEU HG . 6651 1 41 . 1 1 6 6 LEU HD11 H 1 1.065 0.02 . 2 . . . . 6 LEU HD1 . 6651 1 42 . 1 1 6 6 LEU HD12 H 1 1.065 0.02 . 2 . . . . 6 LEU HD1 . 6651 1 43 . 1 1 6 6 LEU HD13 H 1 1.065 0.02 . 2 . . . . 6 LEU HD1 . 6651 1 44 . 1 1 6 6 LEU HD21 H 1 0.911 0.02 . 2 . . . . 6 LEU HD2 . 6651 1 45 . 1 1 6 6 LEU HD22 H 1 0.911 0.02 . 2 . . . . 6 LEU HD2 . 6651 1 46 . 1 1 6 6 LEU HD23 H 1 0.911 0.02 . 2 . . . . 6 LEU HD2 . 6651 1 47 . 1 1 7 7 GLU H H 1 8.152 0.02 . 1 . . . . 7 GLU HN . 6651 1 48 . 1 1 7 7 GLU HA H 1 4.129 0.02 . 1 . . . . 7 GLU HA . 6651 1 49 . 1 1 7 7 GLU HB2 H 1 2.258 0.02 . 2 . . . . 7 GLU HB2 . 6651 1 50 . 1 1 7 7 GLU HG2 H 1 2.616 0.02 . 2 . . . . 7 GLU HG1 . 6651 1 51 . 1 1 7 7 GLU HG3 H 1 2.520 0.02 . 2 . . . . 7 GLU HG2 . 6651 1 52 . 1 1 8 8 GLU H H 1 8.013 0.02 . 1 . . . . 8 GLU HN . 6651 1 53 . 1 1 8 8 GLU HA H 1 4.312 0.02 . 1 . . . . 8 GLU HA . 6651 1 54 . 1 1 8 8 GLU HB2 H 1 2.158 0.02 . 2 . . . . 8 GLU HB1 . 6651 1 55 . 1 1 8 8 GLU HB3 H 1 2.273 0.02 . 2 . . . . 8 GLU HB2 . 6651 1 56 . 1 1 8 8 GLU HG2 H 1 2.677 0.02 . 2 . . . . 8 GLU HG1 . 6651 1 57 . 1 1 8 8 GLU HG3 H 1 2.433 0.02 . 2 . . . . 8 GLU HG2 . 6651 1 58 . 1 1 9 9 LEU H H 1 8.553 0.02 . 1 . . . . 9 LEU HN . 6651 1 59 . 1 1 9 9 LEU HA H 1 4.101 0.02 . 1 . . . . 9 LEU HA . 6651 1 60 . 1 1 9 9 LEU HB2 H 1 1.576 0.02 . 2 . . . . 9 LEU HB2 . 6651 1 61 . 1 1 9 9 LEU HG H 1 1.952 0.02 . 1 . . . . 9 LEU HG . 6651 1 62 . 1 1 9 9 LEU HD11 H 1 0.902 0.02 . 2 . . . . 9 LEU HD1 . 6651 1 63 . 1 1 9 9 LEU HD12 H 1 0.902 0.02 . 2 . . . . 9 LEU HD1 . 6651 1 64 . 1 1 9 9 LEU HD13 H 1 0.902 0.02 . 2 . . . . 9 LEU HD1 . 6651 1 65 . 1 1 9 9 LEU HD21 H 1 0.853 0.02 . 2 . . . . 9 LEU HD2 . 6651 1 66 . 1 1 9 9 LEU HD22 H 1 0.853 0.02 . 2 . . . . 9 LEU HD2 . 6651 1 67 . 1 1 9 9 LEU HD23 H 1 0.853 0.02 . 2 . . . . 9 LEU HD2 . 6651 1 68 . 1 1 10 10 GLY H H 1 8.586 0.02 . 1 . . . . 10 GLY HN . 6651 1 69 . 1 1 10 10 GLY HA2 H 1 3.826 0.02 . 2 . . . . 10 GLY HA1 . 6651 1 70 . 1 1 10 10 GLY HA3 H 1 4.002 0.02 . 2 . . . . 10 GLY HA2 . 6651 1 71 . 1 1 11 11 LYS H H 1 7.745 0.02 . 1 . . . . 11 LYS HN . 6651 1 72 . 1 1 11 11 LYS HA H 1 4.080 0.02 . 1 . . . . 11 LYS HA . 6651 1 73 . 1 1 11 11 LYS HB2 H 1 2.034 0.02 . 2 . . . . 11 LYS HB2 . 6651 1 74 . 1 1 11 11 LYS HG2 H 1 1.430 0.02 . 2 . . . . 11 LYS HG2 . 6651 1 75 . 1 1 11 11 LYS HD2 H 1 1.787 0.02 . 2 . . . . 11 LYS HD2 . 6651 1 76 . 1 1 11 11 LYS HE2 H 1 3.002 0.02 . 2 . . . . 11 LYS HE2 . 6651 1 77 . 1 1 11 11 LYS HZ1 H 1 7.428 0.02 . 1 . . . . 11 LYS HZ1 . 6651 1 78 . 1 1 11 11 LYS HZ2 H 1 7.428 0.02 . 1 . . . . 11 LYS HZ1 . 6651 1 79 . 1 1 11 11 LYS HZ3 H 1 7.428 0.02 . 1 . . . . 11 LYS HZ1 . 6651 1 80 . 1 1 12 12 VAL H H 1 8.128 0.02 . 1 . . . . 12 VAL HN . 6651 1 81 . 1 1 12 12 VAL HA H 1 3.803 0.02 . 1 . . . . 12 VAL HA . 6651 1 82 . 1 1 12 12 VAL HB H 1 2.260 0.02 . 1 . . . . 12 VAL HB . 6651 1 83 . 1 1 12 12 VAL HG11 H 1 1.040 0.02 . 2 . . . . 12 VAL HG1 . 6651 1 84 . 1 1 12 12 VAL HG12 H 1 1.040 0.02 . 2 . . . . 12 VAL HG1 . 6651 1 85 . 1 1 12 12 VAL HG13 H 1 1.040 0.02 . 2 . . . . 12 VAL HG1 . 6651 1 86 . 1 1 12 12 VAL HG21 H 1 1.152 0.02 . 2 . . . . 12 VAL HG2 . 6651 1 87 . 1 1 12 12 VAL HG22 H 1 1.152 0.02 . 2 . . . . 12 VAL HG2 . 6651 1 88 . 1 1 12 12 VAL HG23 H 1 1.152 0.02 . 2 . . . . 12 VAL HG2 . 6651 1 89 . 1 1 13 13 SER H H 1 8.427 0.02 . 1 . . . . 13 SER HN . 6651 1 90 . 1 1 13 13 SER HA H 1 4.115 0.02 . 1 . . . . 13 SER HA . 6651 1 91 . 1 1 13 13 SER HB2 H 1 3.960 0.02 . 2 . . . . 13 SER HB2 . 6651 1 92 . 1 1 14 14 ARG H H 1 7.715 0.02 . 1 . . . . 14 ARG HN . 6651 1 93 . 1 1 14 14 ARG HA H 1 4.185 0.02 . 1 . . . . 14 ARG HA . 6651 1 94 . 1 1 14 14 ARG HB2 H 1 1.903 0.02 . 2 . . . . 14 ARG HB2 . 6651 1 95 . 1 1 14 14 ARG HG2 H 1 1.677 0.02 . 2 . . . . 14 ARG HG2 . 6651 1 96 . 1 1 14 14 ARG HD2 H 1 3.267 0.02 . 2 . . . . 14 ARG HD1 . 6651 1 97 . 1 1 14 14 ARG HD3 H 1 3.163 0.02 . 2 . . . . 14 ARG HD2 . 6651 1 98 . 1 1 14 14 ARG HH21 H 1 7.207 0.02 . 1 . . . . 14 ARG HH21 . 6651 1 99 . 1 1 15 15 LYS H H 1 7.766 0.02 . 1 . . . . 15 LYS HN . 6651 1 100 . 1 1 15 15 LYS HA H 1 4.143 0.02 . 1 . . . . 15 LYS HA . 6651 1 101 . 1 1 15 15 LYS HB2 H 1 2.010 0.02 . 2 . . . . 15 LYS HB2 . 6651 1 102 . 1 1 15 15 LYS HG2 H 1 1.495 0.02 . 2 . . . . 15 LYS HG1 . 6651 1 103 . 1 1 15 15 LYS HG3 H 1 1.581 0.02 . 2 . . . . 15 LYS HG2 . 6651 1 104 . 1 1 15 15 LYS HD2 H 1 1.739 0.02 . 2 . . . . 15 LYS HD2 . 6651 1 105 . 1 1 15 15 LYS HE2 H 1 3.022 0.02 . 2 . . . . 15 LYS HE2 . 6651 1 106 . 1 1 15 15 LYS HZ1 H 1 7.499 0.02 . 1 . . . . 15 LYS HZ1 . 6651 1 107 . 1 1 15 15 LYS HZ2 H 1 7.499 0.02 . 1 . . . . 15 LYS HZ1 . 6651 1 108 . 1 1 15 15 LYS HZ3 H 1 7.499 0.02 . 1 . . . . 15 LYS HZ1 . 6651 1 109 . 1 1 16 16 ILE H H 1 8.026 0.02 . 1 . . . . 16 ILE HN . 6651 1 110 . 1 1 16 16 ILE HA H 1 3.864 0.02 . 1 . . . . 16 ILE HA . 6651 1 111 . 1 1 16 16 ILE HB H 1 1.984 0.02 . 1 . . . . 16 ILE HB . 6651 1 112 . 1 1 16 16 ILE HG12 H 1 0.937 0.02 . 1 . . . . 16 ILE HG12 . 6651 1 113 . 1 1 16 16 ILE HD11 H 1 0.862 0.02 . 1 . . . . 16 ILE HD1 . 6651 1 114 . 1 1 16 16 ILE HD12 H 1 0.862 0.02 . 1 . . . . 16 ILE HD1 . 6651 1 115 . 1 1 16 16 ILE HD13 H 1 0.862 0.02 . 1 . . . . 16 ILE HD1 . 6651 1 116 . 1 1 17 17 ALA H H 1 8.207 0.02 . 1 . . . . 17 ALA HN . 6651 1 117 . 1 1 17 17 ALA HA H 1 4.147 0.02 . 1 . . . . 17 ALA HA . 6651 1 118 . 1 1 17 17 ALA HB1 H 1 1.508 0.02 . 1 . . . . 17 ALA HB . 6651 1 119 . 1 1 17 17 ALA HB2 H 1 1.508 0.02 . 1 . . . . 17 ALA HB . 6651 1 120 . 1 1 17 17 ALA HB3 H 1 1.508 0.02 . 1 . . . . 17 ALA HB . 6651 1 121 . 1 1 18 18 VAL H H 1 7.768 0.02 . 1 . . . . 18 VAL HN . 6651 1 122 . 1 1 18 18 VAL HA H 1 3.961 0.02 . 1 . . . . 18 VAL HA . 6651 1 123 . 1 1 18 18 VAL HB H 1 2.190 0.02 . 1 . . . . 18 VAL HB . 6651 1 124 . 1 1 18 18 VAL HG11 H 1 0.997 0.02 . 2 . . . . 18 VAL HG1 . 6651 1 125 . 1 1 18 18 VAL HG12 H 1 0.997 0.02 . 2 . . . . 18 VAL HG1 . 6651 1 126 . 1 1 18 18 VAL HG13 H 1 0.997 0.02 . 2 . . . . 18 VAL HG1 . 6651 1 127 . 1 1 18 18 VAL HG21 H 1 1.072 0.02 . 2 . . . . 18 VAL HG2 . 6651 1 128 . 1 1 18 18 VAL HG22 H 1 1.072 0.02 . 2 . . . . 18 VAL HG2 . 6651 1 129 . 1 1 18 18 VAL HG23 H 1 1.072 0.02 . 2 . . . . 18 VAL HG2 . 6651 1 130 . 1 1 19 19 GLY H H 1 8.040 0.02 . 1 . . . . 19 GLY HN . 6651 1 131 . 1 1 19 19 GLY HA2 H 1 3.882 0.02 . 2 . . . . 19 GLY HA1 . 6651 1 132 . 1 1 19 19 GLY HA3 H 1 3.986 0.02 . 2 . . . . 19 GLY HA2 . 6651 1 133 . 1 1 20 20 ILE H H 1 7.854 0.02 . 1 . . . . 20 ILE HN . 6651 1 134 . 1 1 20 20 ILE HA H 1 4.120 0.02 . 1 . . . . 20 ILE HA . 6651 1 135 . 1 1 20 20 ILE HB H 1 1.928 0.02 . 1 . . . . 20 ILE HB . 6651 1 136 . 1 1 20 20 ILE HG12 H 1 1.279 0.02 . 1 . . . . 20 ILE HG11 . 6651 1 137 . 1 1 20 20 ILE HG13 H 1 1.579 0.02 . 1 . . . . 20 ILE HG12 . 6651 1 138 . 1 1 20 20 ILE HG21 H 1 0.975 0.02 . 1 . . . . 20 ILE HG2 . 6651 1 139 . 1 1 20 20 ILE HG22 H 1 0.975 0.02 . 1 . . . . 20 ILE HG2 . 6651 1 140 . 1 1 20 20 ILE HG23 H 1 0.975 0.02 . 1 . . . . 20 ILE HG2 . 6651 1 141 . 1 1 20 20 ILE HD11 H 1 0.881 0.02 . 1 . . . . 20 ILE HD1 . 6651 1 142 . 1 1 20 20 ILE HD12 H 1 0.881 0.02 . 1 . . . . 20 ILE HD1 . 6651 1 143 . 1 1 20 20 ILE HD13 H 1 0.881 0.02 . 1 . . . . 20 ILE HD1 . 6651 1 stop_ save_