################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_1 _Assigned_chem_shift_list.Entry_ID 4212 _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_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 COSY 1 $sample_1 . 4212 1 2 TOCSY 1 $sample_1 . 4212 1 3 ROESY 1 $sample_1 . 4212 1 4 NOESY 1 $sample_1 . 4212 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.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 SER H H 1 8.574 . . 1 . . . . . . . . . 4212 1 2 . 1 1 2 2 SER HA H 1 4.471 . . 1 . . . . . . . . . 4212 1 3 . 1 1 2 2 SER HB2 H 1 3.933 . . 1 . . . . . . . . . 4212 1 4 . 1 1 2 2 SER HB3 H 1 3.933 . . 1 . . . . . . . . . 4212 1 5 . 1 1 3 3 GLY H H 1 8.657 . . 1 . . . . . . . . . 4212 1 6 . 1 1 3 3 GLY HA2 H 1 3.980 . . 1 . . . . . . . . . 4212 1 7 . 1 1 3 3 GLY HA3 H 1 3.980 . . 1 . . . . . . . . . 4212 1 8 . 1 1 4 4 VAL H H 1 8.102 . . 1 . . . . . . . . . 4212 1 9 . 1 1 4 4 VAL HA H 1 4.120 . . 1 . . . . . . . . . 4212 1 10 . 1 1 4 4 VAL HB H 1 2.069 . . 1 . . . . . . . . . 4212 1 11 . 1 1 4 4 VAL HG11 H 1 0.932 . . 1 . . . . . . . . . 4212 1 12 . 1 1 4 4 VAL HG12 H 1 0.932 . . 1 . . . . . . . . . 4212 1 13 . 1 1 4 4 VAL HG13 H 1 0.932 . . 1 . . . . . . . . . 4212 1 14 . 1 1 4 4 VAL HG21 H 1 0.932 . . 1 . . . . . . . . . 4212 1 15 . 1 1 4 4 VAL HG22 H 1 0.932 . . 1 . . . . . . . . . 4212 1 16 . 1 1 4 4 VAL HG23 H 1 0.932 . . 1 . . . . . . . . . 4212 1 17 . 1 1 5 5 ARG H H 1 8.644 . . 1 . . . . . . . . . 4212 1 18 . 1 1 5 5 ARG HA H 1 4.348 . . 1 . . . . . . . . . 4212 1 19 . 1 1 5 5 ARG HB2 H 1 1.890 . . 2 . . . . . . . . . 4212 1 20 . 1 1 5 5 ARG HB3 H 1 1.810 . . 2 . . . . . . . . . 4212 1 21 . 1 1 5 5 ARG HG2 H 1 1.669 . . 1 . . . . . . . . . 4212 1 22 . 1 1 5 5 ARG HG3 H 1 1.669 . . 1 . . . . . . . . . 4212 1 23 . 1 1 5 5 ARG HD2 H 1 3.210 . . 1 . . . . . . . . . 4212 1 24 . 1 1 5 5 ARG HD3 H 1 3.210 . . 1 . . . . . . . . . 4212 1 25 . 1 1 5 5 ARG HE H 1 7.356 . . 1 . . . . . . . . . 4212 1 26 . 1 1 6 6 GLY H H 1 8.481 . . 1 . . . . . . . . . 4212 1 27 . 1 1 6 6 GLY HA2 H 1 3.889 . . 1 . . . . . . . . . 4212 1 28 . 1 1 6 6 GLY HA3 H 1 3.889 . . 1 . . . . . . . . . 4212 1 29 . 1 1 7 7 ASP H H 1 8.271 . . 1 . . . . . . . . . 4212 1 30 . 1 1 7 7 ASP HA H 1 4.597 . . 1 . . . . . . . . . 4212 1 31 . 1 1 7 7 ASP HB2 H 1 2.616 . . 2 . . . . . . . . . 4212 1 32 . 1 1 7 7 ASP HB3 H 1 2.559 . . 2 . . . . . . . . . 4212 1 33 . 1 1 8 8 PHE H H 1 8.411 . . 1 . . . . . . . . . 4212 1 34 . 1 1 8 8 PHE HA H 1 4.583 . . 1 . . . . . . . . . 4212 1 35 . 1 1 8 8 PHE HB2 H 1 3.223 . . 2 . . . . . . . . . 4212 1 36 . 1 1 8 8 PHE HB3 H 1 3.050 . . 2 . . . . . . . . . 4212 1 37 . 1 1 8 8 PHE HD1 H 1 3.050 . . 1 . . . . . . . . . 4212 1 38 . 1 1 8 8 PHE HD2 H 1 3.050 . . 1 . . . . . . . . . 4212 1 39 . 1 1 8 8 PHE HE1 H 1 7.364 . . 1 . . . . . . . . . 4212 1 40 . 1 1 8 8 PHE HE2 H 1 7.364 . . 1 . . . . . . . . . 4212 1 41 . 1 1 9 9 GLY H H 1 8.518 . . 1 . . . . . . . . . 4212 1 42 . 1 1 9 9 GLY HA2 H 1 3.961 . . 2 . . . . . . . . . 4212 1 43 . 1 1 9 9 GLY HA3 H 1 3.888 . . 2 . . . . . . . . . 4212 1 44 . 1 1 10 10 SER H H 1 8.237 . . 1 . . . . . . . . . 4212 1 45 . 1 1 10 10 SER HA H 1 4.431 . . 1 . . . . . . . . . 4212 1 46 . 1 1 10 10 SER HB2 H 1 3.882 . . 1 . . . . . . . . . 4212 1 47 . 1 1 10 10 SER HB3 H 1 3.882 . . 1 . . . . . . . . . 4212 1 48 . 1 1 11 11 LEU H H 1 8.368 . . 1 . . . . . . . . . 4212 1 49 . 1 1 11 11 LEU HA H 1 4.385 . . 1 . . . . . . . . . 4212 1 50 . 1 1 11 11 LEU HB2 H 1 1.628 . . 1 . . . . . . . . . 4212 1 51 . 1 1 11 11 LEU HB3 H 1 1.628 . . 1 . . . . . . . . . 4212 1 52 . 1 1 11 11 LEU HG H 1 1.628 . . 1 . . . . . . . . . 4212 1 53 . 1 1 11 11 LEU HD11 H 1 0.866 . . 1 . . . . . . . . . 4212 1 54 . 1 1 11 11 LEU HD12 H 1 0.866 . . 1 . . . . . . . . . 4212 1 55 . 1 1 11 11 LEU HD13 H 1 0.866 . . 1 . . . . . . . . . 4212 1 56 . 1 1 11 11 LEU HD21 H 1 0.866 . . 1 . . . . . . . . . 4212 1 57 . 1 1 11 11 LEU HD22 H 1 0.866 . . 1 . . . . . . . . . 4212 1 58 . 1 1 11 11 LEU HD23 H 1 0.866 . . 1 . . . . . . . . . 4212 1 59 . 1 1 12 12 ALA H H 1 8.278 . . 1 . . . . . . . . . 4212 1 60 . 1 1 12 12 ALA HA H 1 4.553 . . 1 . . . . . . . . . 4212 1 61 . 1 1 12 12 ALA HB1 H 1 1.348 . . 1 . . . . . . . . . 4212 1 62 . 1 1 12 12 ALA HB2 H 1 1.348 . . 1 . . . . . . . . . 4212 1 63 . 1 1 12 12 ALA HB3 H 1 1.348 . . 1 . . . . . . . . . 4212 1 64 . 1 1 13 13 PRO HA H 1 4.401 . . 1 . . . . . . . . . 4212 1 65 . 1 1 13 13 PRO HB2 H 1 2.298 . . 2 . . . . . . . . . 4212 1 66 . 1 1 13 13 PRO HB3 H 1 2.023 . . 2 . . . . . . . . . 4212 1 67 . 1 1 13 13 PRO HG2 H 1 1.870 . . 1 . . . . . . . . . 4212 1 68 . 1 1 13 13 PRO HG3 H 1 1.870 . . 1 . . . . . . . . . 4212 1 69 . 1 1 13 13 PRO HD2 H 1 3.802 . . 2 . . . . . . . . . 4212 1 70 . 1 1 13 13 PRO HD3 H 1 3.636 . . 2 . . . . . . . . . 4212 1 71 . 1 1 14 14 ARG H H 1 8.602 . . 1 . . . . . . . . . 4212 1 72 . 1 1 14 14 ARG HA H 1 4.308 . . 1 . . . . . . . . . 4212 1 73 . 1 1 14 14 ARG HB2 H 1 1.796 . . 1 . . . . . . . . . 4212 1 74 . 1 1 14 14 ARG HB3 H 1 1.796 . . 1 . . . . . . . . . 4212 1 75 . 1 1 14 14 ARG HG2 H 1 1.647 . . 1 . . . . . . . . . 4212 1 76 . 1 1 14 14 ARG HG3 H 1 1.647 . . 1 . . . . . . . . . 4212 1 77 . 1 1 14 14 ARG HD2 H 1 3.209 . . 1 . . . . . . . . . 4212 1 78 . 1 1 14 14 ARG HD3 H 1 3.209 . . 1 . . . . . . . . . 4212 1 79 . 1 1 14 14 ARG HE H 1 7.266 . . 1 . . . . . . . . . 4212 1 80 . 1 1 15 15 VAL H H 1 8.320 . . 1 . . . . . . . . . 4212 1 81 . 1 1 15 15 VAL HA H 1 4.102 . . 1 . . . . . . . . . 4212 1 82 . 1 1 15 15 VAL HB H 1 2.040 . . 1 . . . . . . . . . 4212 1 83 . 1 1 15 15 VAL HG11 H 1 0.939 . . 1 . . . . . . . . . 4212 1 84 . 1 1 15 15 VAL HG12 H 1 0.939 . . 1 . . . . . . . . . 4212 1 85 . 1 1 15 15 VAL HG13 H 1 0.939 . . 1 . . . . . . . . . 4212 1 86 . 1 1 15 15 VAL HG21 H 1 0.939 . . 1 . . . . . . . . . 4212 1 87 . 1 1 15 15 VAL HG22 H 1 0.939 . . 1 . . . . . . . . . 4212 1 88 . 1 1 15 15 VAL HG23 H 1 0.939 . . 1 . . . . . . . . . 4212 1 89 . 1 1 16 16 ALA H H 1 8.578 . . 1 . . . . . . . . . 4212 1 90 . 1 1 16 16 ALA HA H 1 4.296 . . 1 . . . . . . . . . 4212 1 91 . 1 1 16 16 ALA HB1 H 1 1.381 . . 1 . . . . . . . . . 4212 1 92 . 1 1 16 16 ALA HB2 H 1 1.381 . . 1 . . . . . . . . . 4212 1 93 . 1 1 16 16 ALA HB3 H 1 1.381 . . 1 . . . . . . . . . 4212 1 94 . 1 1 17 17 ARG H H 1 8.444 . . 1 . . . . . . . . . 4212 1 95 . 1 1 17 17 ARG HA H 1 4.290 . . 1 . . . . . . . . . 4212 1 96 . 1 1 17 17 ARG HB2 H 1 1.802 . . 1 . . . . . . . . . 4212 1 97 . 1 1 17 17 ARG HB3 H 1 1.802 . . 1 . . . . . . . . . 4212 1 98 . 1 1 17 17 ARG HG2 H 1 1.642 . . 1 . . . . . . . . . 4212 1 99 . 1 1 17 17 ARG HG3 H 1 1.642 . . 1 . . . . . . . . . 4212 1 100 . 1 1 17 17 ARG HD2 H 1 3.164 . . 1 . . . . . . . . . 4212 1 101 . 1 1 17 17 ARG HD3 H 1 3.164 . . 1 . . . . . . . . . 4212 1 102 . 1 1 18 18 GLN H H 1 8.595 . . 1 . . . . . . . . . 4212 1 103 . 1 1 18 18 GLN HA H 1 4.333 . . 1 . . . . . . . . . 4212 1 104 . 1 1 18 18 GLN HB2 H 1 2.119 . . 2 . . . . . . . . . 4212 1 105 . 1 1 18 18 GLN HB3 H 1 2.003 . . 2 . . . . . . . . . 4212 1 106 . 1 1 18 18 GLN HG2 H 1 2.386 . . 1 . . . . . . . . . 4212 1 107 . 1 1 18 18 GLN HG3 H 1 2.386 . . 1 . . . . . . . . . 4212 1 108 . 1 1 19 19 LEU H H 1 8.220 . . 1 . . . . . . . . . 4212 1 109 . 1 1 19 19 LEU HA H 1 4.191 . . 1 . . . . . . . . . 4212 1 110 . 1 1 19 19 LEU HB2 H 1 1.603 . . 1 . . . . . . . . . 4212 1 111 . 1 1 19 19 LEU HB3 H 1 1.603 . . 1 . . . . . . . . . 4212 1 112 . 1 1 19 19 LEU HG H 1 0.927 . . 1 . . . . . . . . . 4212 1 113 . 1 1 19 19 LEU HD11 H 1 0.863 . . 1 . . . . . . . . . 4212 1 114 . 1 1 19 19 LEU HD12 H 1 0.863 . . 1 . . . . . . . . . 4212 1 115 . 1 1 19 19 LEU HD13 H 1 0.863 . . 1 . . . . . . . . . 4212 1 116 . 1 1 19 19 LEU HD21 H 1 0.863 . . 1 . . . . . . . . . 4212 1 117 . 1 1 19 19 LEU HD22 H 1 0.863 . . 1 . . . . . . . . . 4212 1 118 . 1 1 19 19 LEU HD23 H 1 0.863 . . 1 . . . . . . . . . 4212 1 stop_ save_