################################### # 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_G346S-cs.txt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode G346S-cs.txt _Assigned_chem_shift_list.Entry_ID 20080 _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 $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 '2D DQF-COSY' . . . 20080 1 2 '2D 1H-1H TOCSY' . . . 20080 1 3 '2D 1H-1H NOESY' . . . 20080 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 SER HA H 1 4.348 . . 1 . . . . 1 S HA . 20080 1 2 . 1 1 1 1 SER HB2 H 1 4.100 . . 2 . . . . 1 S HB1 . 20080 1 3 . 1 1 1 1 SER HB3 H 1 3.993 . . 2 . . . . 1 S HB2 . 20080 1 4 . 1 1 2 2 SER H H 1 8.283 . . 1 . . . . 2 S HN . 20080 1 5 . 1 1 2 2 SER HA H 1 4.022 . . 1 . . . . 2 S HA . 20080 1 6 . 1 1 2 2 SER HB2 H 1 3.567 . . 2 . . . . 2 S HB1 . 20080 1 7 . 1 1 2 2 SER HB3 H 1 3.567 . . 2 . . . . 2 S HB2 . 20080 1 8 . 1 1 3 3 MET H H 1 8.701 . . 1 . . . . 3 M HN . 20080 1 9 . 1 1 3 3 MET HA H 1 4.362 . . 1 . . . . 3 M HA . 20080 1 10 . 1 1 3 3 MET HB2 H 1 1.982 . . 2 . . . . 3 M HB1 . 20080 1 11 . 1 1 3 3 MET HB3 H 1 1.982 . . 2 . . . . 3 M HB2 . 20080 1 12 . 1 1 3 3 MET HG2 H 1 2.523 . . 2 . . . . 3 M HG1 . 20080 1 13 . 1 1 3 3 MET HG3 H 1 2.470 . . 2 . . . . 3 M HG2 . 20080 1 14 . 1 1 4 4 LYS H H 1 8.372 . . 1 . . . . 4 K HN . 20080 1 15 . 1 1 4 4 LYS HA H 1 4.217 . . 1 . . . . 4 K HA . 20080 1 16 . 1 1 4 4 LYS HB2 H 1 1.736 . . 2 . . . . 4 K HB1 . 20080 1 17 . 1 1 4 4 LYS HB3 H 1 1.736 . . 2 . . . . 4 K HB2 . 20080 1 18 . 1 1 4 4 LYS HD2 H 1 1.620 . . 2 . . . . 4 K HD1 . 20080 1 19 . 1 1 4 4 LYS HD3 H 1 1.620 . . 2 . . . . 4 K HD2 . 20080 1 20 . 1 1 4 4 LYS HE2 H 1 2.928 . . 2 . . . . 4 K HE1 . 20080 1 21 . 1 1 4 4 LYS HE3 H 1 2.928 . . 2 . . . . 4 K HE2 . 20080 1 22 . 1 1 4 4 LYS HG2 H 1 1.390 . . 2 . . . . 4 K HG1 . 20080 1 23 . 1 1 4 4 LYS HG3 H 1 1.306 . . 2 . . . . 4 K HG2 . 20080 1 24 . 1 1 5 5 LEU H H 1 8.188 . . 1 . . . . 5 L HN . 20080 1 25 . 1 1 5 5 LEU HA H 1 4.257 . . 1 . . . . 5 L HA . 20080 1 26 . 1 1 5 5 LEU HB2 H 1 1.618 . . 2 . . . . 5 L HB1 . 20080 1 27 . 1 1 5 5 LEU HB3 H 1 1.618 . . 2 . . . . 5 L HB2 . 20080 1 28 . 1 1 5 5 LEU HD11 H 1 0.914 . . 2 . . . . 5 L HD11 . 20080 1 29 . 1 1 5 5 LEU HD12 H 1 0.914 . . 2 . . . . 5 L HD11 . 20080 1 30 . 1 1 5 5 LEU HD13 H 1 0.914 . . 2 . . . . 5 L HD11 . 20080 1 31 . 1 1 5 5 LEU HD21 H 1 0.852 . . 2 . . . . 5 L HD21 . 20080 1 32 . 1 1 5 5 LEU HD22 H 1 0.852 . . 2 . . . . 5 L HD21 . 20080 1 33 . 1 1 5 5 LEU HD23 H 1 0.852 . . 2 . . . . 5 L HD21 . 20080 1 34 . 1 1 5 5 LEU HG H 1 1.474 . . 1 . . . . 5 L HG . 20080 1 35 . 1 1 6 6 SER H H 1 8.254 . . 1 . . . . 6 S HN . 20080 1 36 . 1 1 6 6 SER HA H 1 4.382 . . 1 . . . . 6 S HA . 20080 1 37 . 1 1 6 6 SER HB2 H 1 3.983 . . 2 . . . . 6 S HB1 . 20080 1 38 . 1 1 6 6 SER HB3 H 1 3.809 . . 2 . . . . 6 S HB2 . 20080 1 39 . 1 1 7 7 PHE H H 1 8.504 . . 1 . . . . 7 F HN . 20080 1 40 . 1 1 7 7 PHE HA H 1 4.335 . . 1 . . . . 7 F HA . 20080 1 41 . 1 1 7 7 PHE HB2 H 1 3.087 . . 2 . . . . 7 F HB1 . 20080 1 42 . 1 1 7 7 PHE HB3 H 1 3.087 . . 2 . . . . 7 F HB2 . 20080 1 43 . 1 1 7 7 PHE HD1 H 1 7.188 . . 3 . . . . 7 F HD1 . 20080 1 44 . 1 1 7 7 PHE HD2 H 1 7.188 . . 3 . . . . 7 F HD2 . 20080 1 45 . 1 1 8 8 ARG H H 1 8.385 . . 1 . . . . 8 R HN . 20080 1 46 . 1 1 8 8 ARG HA H 1 3.873 . . 1 . . . . 8 R HA . 20080 1 47 . 1 1 8 8 ARG HB2 H 1 1.775 . . 2 . . . . 8 R HB1 . 20080 1 48 . 1 1 8 8 ARG HB3 H 1 1.775 . . 2 . . . . 8 R HB2 . 20080 1 49 . 1 1 8 8 ARG HD2 H 1 3.090 . . 2 . . . . 8 R HD1 . 20080 1 50 . 1 1 8 8 ARG HD3 H 1 3.090 . . 2 . . . . 8 R HD2 . 20080 1 51 . 1 1 8 8 ARG HG2 H 1 1.599 . . 2 . . . . 8 R HG1 . 20080 1 52 . 1 1 8 8 ARG HG3 H 1 1.535 . . 2 . . . . 8 R HG2 . 20080 1 53 . 1 1 9 9 ALA H H 1 8.009 . . 1 . . . . 9 A HN . 20080 1 54 . 1 1 9 9 ALA HA H 1 4.085 . . 1 . . . . 9 A HA . 20080 1 55 . 1 1 9 9 ALA HB1 H 1 1.388 . . 1 . . . . 9 A HB1 . 20080 1 56 . 1 1 9 9 ALA HB2 H 1 1.388 . . 1 . . . . 9 A HB1 . 20080 1 57 . 1 1 9 9 ALA HB3 H 1 1.388 . . 1 . . . . 9 A HB1 . 20080 1 58 . 1 1 10 10 ARG H H 1 7.930 . . 1 . . . . 10 R HN . 20080 1 59 . 1 1 10 10 ARG HA H 1 4.082 . . 1 . . . . 10 R HA . 20080 1 60 . 1 1 10 10 ARG HB2 H 1 1.804 . . 2 . . . . 10 R HB1 . 20080 1 61 . 1 1 10 10 ARG HB3 H 1 1.804 . . 2 . . . . 10 R HB2 . 20080 1 62 . 1 1 10 10 ARG HD2 H 1 3.098 . . 2 . . . . 10 R HD1 . 20080 1 63 . 1 1 10 10 ARG HD3 H 1 3.098 . . 2 . . . . 10 R HD2 . 20080 1 64 . 1 1 10 10 ARG HG2 H 1 1.515 . . 2 . . . . 10 R HG1 . 20080 1 65 . 1 1 10 10 ARG HG3 H 1 1.515 . . 2 . . . . 10 R HG2 . 20080 1 66 . 1 1 11 11 ALA H H 1 8.097 . . 1 . . . . 11 A HN . 20080 1 67 . 1 1 11 11 ALA HA H 1 4.078 . . 1 . . . . 11 A HA . 20080 1 68 . 1 1 11 11 ALA HB1 H 1 1.209 . . 1 . . . . 11 A HB1 . 20080 1 69 . 1 1 11 11 ALA HB2 H 1 1.209 . . 1 . . . . 11 A HB1 . 20080 1 70 . 1 1 11 11 ALA HB3 H 1 1.209 . . 1 . . . . 11 A HB1 . 20080 1 71 . 1 1 12 12 TYR H H 1 7.931 . . 1 . . . . 12 Y HN . 20080 1 72 . 1 1 12 12 TYR HA H 1 4.326 . . 1 . . . . 12 Y HA . 20080 1 73 . 1 1 12 12 TYR HB2 H 1 2.945 . . 2 . . . . 12 Y HB1 . 20080 1 74 . 1 1 12 12 TYR HB3 H 1 2.945 . . 2 . . . . 12 Y HB2 . 20080 1 75 . 1 1 12 12 TYR HD1 H 1 7.013 . . 3 . . . . 12 Y HD1 . 20080 1 76 . 1 1 12 12 TYR HD2 H 1 7.013 . . 3 . . . . 12 Y HD2 . 20080 1 77 . 1 1 12 12 TYR HE1 H 1 6.717 . . 3 . . . . 12 Y HE1 . 20080 1 78 . 1 1 13 13 SER H H 1 7.797 . . 1 . . . . 13 S HN . 20080 1 79 . 1 1 13 13 SER HA H 1 4.380 . . 1 . . . . 13 S HA . 20080 1 80 . 1 1 13 13 SER HB2 H 1 3.771 . . 2 . . . . 13 S HB1 . 20080 1 81 . 1 1 13 13 SER HB3 H 1 3.771 . . 2 . . . . 13 S HB2 . 20080 1 82 . 1 1 14 14 PHE H H 1 7.998 . . 1 . . . . 14 F HN . 20080 1 83 . 1 1 14 14 PHE HA H 1 4.458 . . 1 . . . . 14 F HA . 20080 1 84 . 1 1 14 14 PHE HB2 H 1 3.089 . . 2 . . . . 14 F HB1 . 20080 1 85 . 1 1 14 14 PHE HB3 H 1 3.089 . . 2 . . . . 14 F HB2 . 20080 1 86 . 1 1 14 14 PHE HD1 H 1 7.268 . . 3 . . . . 14 F HD1 . 20080 1 87 . 1 1 14 14 PHE HD2 H 1 7.268 . . 3 . . . . 14 F HD2 . 20080 1 88 . 1 1 15 15 ARG H H 1 8.070 . . 1 . . . . 15 R HN . 20080 1 89 . 1 1 15 15 ARG HA H 1 4.244 . . 1 . . . . 15 R HA . 20080 1 90 . 1 1 15 15 ARG HB2 H 1 1.848 . . 2 . . . . 15 R HB1 . 20080 1 91 . 1 1 15 15 ARG HB3 H 1 1.848 . . 2 . . . . 15 R HB2 . 20080 1 92 . 1 1 15 15 ARG HD2 H 1 3.109 . . 2 . . . . 15 R HD1 . 20080 1 93 . 1 1 15 15 ARG HD3 H 1 3.109 . . 2 . . . . 15 R HD2 . 20080 1 94 . 1 1 15 15 ARG HG2 H 1 1.677 . . 2 . . . . 15 R HG1 . 20080 1 95 . 1 1 15 15 ARG HG3 H 1 1.539 . . 2 . . . . 15 R HG2 . 20080 1 96 . 1 1 16 16 GLY H H 1 7.913 . . 1 . . . . 16 G HN . 20080 1 97 . 1 1 16 16 GLY HA2 H 1 3.983 . . 2 . . . . 16 G HA1 . 20080 1 98 . 1 1 16 16 GLY HA3 H 1 3.983 . . 2 . . . . 16 G HA2 . 20080 1 99 . 1 1 17 17 PRO HA H 1 4.352 . . 1 . . . . 17 P HA . 20080 1 100 . 1 1 17 17 PRO HB2 H 1 2.215 . . 2 . . . . 17 P HB1 . 20080 1 101 . 1 1 17 17 PRO HB3 H 1 2.215 . . 2 . . . . 17 P HB2 . 20080 1 102 . 1 1 17 17 PRO HD2 H 1 3.559 . . 2 . . . . 17 P HD1 . 20080 1 103 . 1 1 17 17 PRO HD3 H 1 3.559 . . 2 . . . . 17 P HD2 . 20080 1 104 . 1 1 17 17 PRO HG2 H 1 1.981 . . 2 . . . . 17 P HG1 . 20080 1 105 . 1 1 17 17 PRO HG3 H 1 1.871 . . 2 . . . . 17 P HG2 . 20080 1 106 . 1 1 18 18 GLY H H 1 8.520 . . 1 . . . . 18 G HN . 20080 1 107 . 1 1 18 18 GLY HA2 H 1 4.100 . . 2 . . . . 18 G HA1 . 20080 1 108 . 1 1 18 18 GLY HA3 H 1 4.100 . . 2 . . . . 18 G HA2 . 20080 1 109 . 1 1 19 19 PRO HA H 1 4.415 . . 1 . . . . 19 P HA . 20080 1 110 . 1 1 19 19 PRO HB2 H 1 2.221 . . 2 . . . . 19 P HB1 . 20080 1 111 . 1 1 19 19 PRO HB3 H 1 2.221 . . 2 . . . . 19 P HB2 . 20080 1 112 . 1 1 19 19 PRO HD2 H 1 3.603 . . 2 . . . . 19 P HD1 . 20080 1 113 . 1 1 19 19 PRO HD3 H 1 3.603 . . 2 . . . . 19 P HD2 . 20080 1 114 . 1 1 19 19 PRO HG2 H 1 1.997 . . 2 . . . . 19 P HG1 . 20080 1 115 . 1 1 19 19 PRO HG3 H 1 1.997 . . 2 . . . . 19 P HG2 . 20080 1 116 . 1 1 20 20 GLN H H 1 8.429 . . 1 . . . . 20 Q HN . 20080 1 117 . 1 1 20 20 GLN HA H 1 4.260 . . 1 . . . . 20 Q HA . 20080 1 118 . 1 1 20 20 GLN HB2 H 1 2.070 . . 2 . . . . 20 Q HB1 . 20080 1 119 . 1 1 20 20 GLN HB3 H 1 1.920 . . 2 . . . . 20 Q HB2 . 20080 1 120 . 1 1 20 20 GLN HG2 H 1 2.312 . . 2 . . . . 20 Q HG1 . 20080 1 121 . 1 1 20 20 GLN HG3 H 1 2.312 . . 2 . . . . 20 Q HG2 . 20080 1 122 . 1 1 21 21 LEU H H 1 7.885 . . 1 . . . . 21 L HN . 20080 1 123 . 1 1 21 21 LEU HA H 1 4.133 . . 1 . . . . 21 L HA . 20080 1 124 . 1 1 21 21 LEU HB2 H 1 1.527 . . 2 . . . . 21 L HB1 . 20080 1 125 . 1 1 21 21 LEU HB3 H 1 1.527 . . 2 . . . . 21 L HB2 . 20080 1 126 . 1 1 21 21 LEU HD11 H 1 0.866 . . 2 . . . . 21 L HD11 . 20080 1 127 . 1 1 21 21 LEU HD12 H 1 0.866 . . 2 . . . . 21 L HD11 . 20080 1 128 . 1 1 21 21 LEU HD13 H 1 0.866 . . 2 . . . . 21 L HD11 . 20080 1 129 . 1 1 21 21 LEU HD21 H 1 0.825 . . 2 . . . . 21 L HD21 . 20080 1 130 . 1 1 21 21 LEU HD22 H 1 0.825 . . 2 . . . . 21 L HD21 . 20080 1 131 . 1 1 21 21 LEU HD23 H 1 0.825 . . 2 . . . . 21 L HD21 . 20080 1 132 . 1 1 21 21 LEU HG H 1 1.527 . . 1 . . . . 21 L HG . 20080 1 stop_ save_