################################### # 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 15041 _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 '1H NOESY' . . . 15041 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 3.713 . . . . . . . 1 VAL HA . 15041 1 2 . 1 1 1 1 VAL HB H 1 2.166 . . . . . . . 1 VAL HB . 15041 1 3 . 1 1 1 1 VAL HG11 H 1 0.998 . . . . . . . 1 VAL HG1 . 15041 1 4 . 1 1 1 1 VAL HG12 H 1 0.998 . . . . . . . 1 VAL HG1 . 15041 1 5 . 1 1 1 1 VAL HG13 H 1 0.998 . . . . . . . 1 VAL HG1 . 15041 1 6 . 1 1 2 2 ARG HA H 1 4.354 . . . . . . . 2 ARG HA . 15041 1 7 . 1 1 2 2 ARG HB2 H 1 1.773 . . . . . . . 2 ARG HB2 . 15041 1 8 . 1 1 2 2 ARG HG2 H 1 1.623 . . . . . . . 2 ARG HG2 . 15041 1 9 . 1 1 2 2 ARG HG3 H 1 1.567 . . . . . . . 2 ARG HG3 . 15041 1 10 . 1 1 2 2 ARG HD2 H 1 3.048 . . . . . . . 2 ARG HD2 . 15041 1 11 . 1 1 3 3 ARG H H 1 8.585 . . . . . . . 3 ARG H . 15041 1 12 . 1 1 3 3 ARG HA H 1 4.256 . . . . . . . 3 ARG HA . 15041 1 13 . 1 1 3 3 ARG HB2 H 1 1.778 . . . . . . . 3 ARG HB2 . 15041 1 14 . 1 1 3 3 ARG HG2 H 1 1.559 . . . . . . . 3 ARG HG2 . 15041 1 15 . 1 1 3 3 ARG HG3 H 1 1.453 . . . . . . . 3 ARG HG3 . 15041 1 16 . 1 1 3 3 ARG HD2 H 1 3.120 . . . . . . . 3 ARG HD2 . 15041 1 17 . 1 1 3 3 ARG HE H 1 7.297 . . . . . . . 3 ARG HE . 15041 1 18 . 1 1 4 4 PHE H H 1 8.511 . . . . . . . 4 PHE H . 15041 1 19 . 1 1 4 4 PHE HA H 1 4.439 . . . . . . . 4 PHE HA . 15041 1 20 . 1 1 4 4 PHE HB2 H 1 3.111 . . . . . . . 4 PHE HB2 . 15041 1 21 . 1 1 4 4 PHE HD1 H 1 7.168 . . . . . . . 4 PHE HD1 . 15041 1 22 . 1 1 4 4 PHE HE1 H 1 7.203 . . . . . . . 4 PHE HE1 . 15041 1 23 . 1 1 5 5 ALA H H 1 8.112 . . . . . . . 5 ALA H . 15041 1 24 . 1 1 5 5 ALA HA H 1 4.045 . . . . . . . 5 ALA HA . 15041 1 25 . 1 1 5 5 ALA HB1 H 1 1.359 . . . . . . . 5 ALA HB . 15041 1 26 . 1 1 5 5 ALA HB2 H 1 1.359 . . . . . . . 5 ALA HB . 15041 1 27 . 1 1 5 5 ALA HB3 H 1 1.359 . . . . . . . 5 ALA HB . 15041 1 28 . 1 1 6 6 TRP H H 1 8.059 . . . . . . . 6 TRP H . 15041 1 29 . 1 1 6 6 TRP HA H 1 4.204 . . . . . . . 6 TRP HA . 15041 1 30 . 1 1 6 6 TRP HB2 H 1 3.358 . . . . . . . 6 TRP HB2 . 15041 1 31 . 1 1 6 6 TRP HB3 H 1 3.263 . . . . . . . 6 TRP HB3 . 15041 1 32 . 1 1 6 6 TRP HD1 H 1 7.303 . . . . . . . 6 TRP HD1 . 15041 1 33 . 1 1 6 6 TRP HE1 H 1 10.443 . . . . . . . 6 TRP HE1 . 15041 1 34 . 1 1 6 6 TRP HE3 H 1 6.661 . . . . . . . 6 TRP HE3 . 15041 1 35 . 1 1 6 6 TRP HZ2 H 1 7.323 . . . . . . . 6 TRP HZ2 . 15041 1 36 . 1 1 6 6 TRP HZ3 H 1 5.892 . . . . . . . 6 TRP HZ3 . 15041 1 37 . 1 1 6 6 TRP HH2 H 1 6.601 . . . . . . . 6 TRP HH2 . 15041 1 38 . 1 1 7 7 TRP H H 1 7.309 . . . . . . . 7 TRP H . 15041 1 39 . 1 1 7 7 TRP HA H 1 4.205 . . . . . . . 7 TRP HA . 15041 1 40 . 1 1 7 7 TRP HB2 H 1 3.091 . . . . . . . 7 TRP HB2 . 15041 1 41 . 1 1 7 7 TRP HB3 H 1 2.907 . . . . . . . 7 TRP HB3 . 15041 1 42 . 1 1 7 7 TRP HD1 H 1 6.749 . . . . . . . 7 TRP HD1 . 15041 1 43 . 1 1 7 7 TRP HE1 H 1 10.078 . . . . . . . 7 TRP HE1 . 15041 1 44 . 1 1 7 7 TRP HE3 H 1 7.301 . . . . . . . 7 TRP HE3 . 15041 1 45 . 1 1 7 7 TRP HZ2 H 1 7.363 . . . . . . . 7 TRP HZ2 . 15041 1 46 . 1 1 7 7 TRP HZ3 H 1 6.869 . . . . . . . 7 TRP HZ3 . 15041 1 47 . 1 1 7 7 TRP HH2 H 1 7.041 . . . . . . . 7 TRP HH2 . 15041 1 48 . 1 1 8 8 TRP H H 1 7.855 . . . . . . . 8 TRP H . 15041 1 49 . 1 1 8 8 TRP HA H 1 4.397 . . . . . . . 8 TRP HA . 15041 1 50 . 1 1 8 8 TRP HB2 H 1 3.263 . . . . . . . 8 TRP HB2 . 15041 1 51 . 1 1 8 8 TRP HB3 H 1 3.084 . . . . . . . 8 TRP HB3 . 15041 1 52 . 1 1 8 8 TRP HD1 H 1 7.131 . . . . . . . 8 TRP HD1 . 15041 1 53 . 1 1 8 8 TRP HE1 H 1 10.434 . . . . . . . 8 TRP HE1 . 15041 1 54 . 1 1 8 8 TRP HE3 H 1 7.500 . . . . . . . 8 TRP HE3 . 15041 1 55 . 1 1 8 8 TRP HZ2 H 1 7.476 . . . . . . . 8 TRP HZ2 . 15041 1 56 . 1 1 8 8 TRP HZ3 H 1 7.001 . . . . . . . 8 TRP HZ3 . 15041 1 57 . 1 1 8 8 TRP HH2 H 1 7.114 . . . . . . . 8 TRP HH2 . 15041 1 58 . 1 1 9 9 ALA H H 1 7.626 . . . . . . . 9 ALA H . 15041 1 59 . 1 1 9 9 ALA HA H 1 3.922 . . . . . . . 9 ALA HA . 15041 1 60 . 1 1 9 9 ALA HB1 H 1 1.359 . . . . . . . 9 ALA HB . 15041 1 61 . 1 1 9 9 ALA HB2 H 1 1.359 . . . . . . . 9 ALA HB . 15041 1 62 . 1 1 9 9 ALA HB3 H 1 1.359 . . . . . . . 9 ALA HB . 15041 1 63 . 1 1 10 10 PHE H H 1 7.718 . . . . . . . 10 PHE H . 15041 1 64 . 1 1 10 10 PHE HA H 1 4.081 . . . . . . . 10 PHE HA . 15041 1 65 . 1 1 10 10 PHE HB2 H 1 2.983 . . . . . . . 10 PHE HB2 . 15041 1 66 . 1 1 10 10 PHE HB3 H 1 2.639 . . . . . . . 10 PHE HB3 . 15041 1 67 . 1 1 10 10 PHE HD1 H 1 7.101 . . . . . . . 10 PHE HD1 . 15041 1 68 . 1 1 10 10 PHE HE1 H 1 7.212 . . . . . . . 10 PHE HE1 . 15041 1 69 . 1 1 11 11 LEU H H 1 7.818 . . . . . . . 11 LEU H . 15041 1 70 . 1 1 11 11 LEU HA H 1 3.929 . . . . . . . 11 LEU HA . 15041 1 71 . 1 1 11 11 LEU HB2 H 1 1.728 . . . . . . . 11 LEU HB2 . 15041 1 72 . 1 1 11 11 LEU HB3 H 1 1.466 . . . . . . . 11 LEU HB3 . 15041 1 73 . 1 1 11 11 LEU HG H 1 1.875 . . . . . . . 11 LEU HG . 15041 1 74 . 1 1 11 11 LEU HD11 H 1 0.897 . . . . . . . 11 LEU HD1 . 15041 1 75 . 1 1 11 11 LEU HD12 H 1 0.897 . . . . . . . 11 LEU HD1 . 15041 1 76 . 1 1 11 11 LEU HD13 H 1 0.897 . . . . . . . 11 LEU HD1 . 15041 1 77 . 1 1 12 12 ARG H H 1 7.524 . . . . . . . 12 ARG H . 15041 1 78 . 1 1 12 12 ARG HA H 1 4.004 . . . . . . . 12 ARG HA . 15041 1 79 . 1 1 12 12 ARG HB2 H 1 1.630 . . . . . . . 12 ARG HB2 . 15041 1 80 . 1 1 12 12 ARG HB3 H 1 1.534 . . . . . . . 12 ARG HB3 . 15041 1 81 . 1 1 12 12 ARG HG2 H 1 1.358 . . . . . . . 12 ARG HG2 . 15041 1 82 . 1 1 12 12 ARG HD2 H 1 2.861 . . . . . . . 12 ARG HD2 . 15041 1 83 . 1 1 12 12 ARG HE H 1 7.253 . . . . . . . 12 ARG HE . 15041 1 84 . 1 1 13 13 ARG H H 1 7.609 . . . . . . . 13 ARG H . 15041 1 85 . 1 1 13 13 ARG HA H 1 4.095 . . . . . . . 13 ARG HA . 15041 1 86 . 1 1 13 13 ARG HB2 H 1 1.816 . . . . . . . 13 ARG HB2 . 15041 1 87 . 1 1 13 13 ARG HB3 H 1 1.742 . . . . . . . 13 ARG HB3 . 15041 1 88 . 1 1 13 13 ARG HG2 H 1 1.644 . . . . . . . 13 ARG HG2 . 15041 1 89 . 1 1 13 13 ARG HG3 H 1 1.580 . . . . . . . 13 ARG HG3 . 15041 1 90 . 1 1 13 13 ARG HD2 H 1 3.108 . . . . . . . 13 ARG HD2 . 15041 1 91 . 1 1 13 13 ARG HE H 1 7.290 . . . . . . . 13 ARG HE . 15041 1 92 . 1 1 14 14 NH2 HN1 H 1 7.005 . . . . . . . 14 NH2 NH1 . 15041 1 93 . 1 1 14 14 NH2 HN2 H 1 7.289 . . . . . . . 14 NH2 NH2 . 15041 1 stop_ save_