################################### # 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 15043 _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 '2D NOESY' . . . 15043 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 3.799 . . . . . . . 1 VAL HA . 15043 1 2 . 1 1 1 1 VAL HB H 1 2.180 . . . . . . . 1 VAL HB . 15043 1 3 . 1 1 1 1 VAL HG11 H 1 1.006 . . . . . . . 1 VAL HG1 . 15043 1 4 . 1 1 1 1 VAL HG12 H 1 1.006 . . . . . . . 1 VAL HG1 . 15043 1 5 . 1 1 1 1 VAL HG13 H 1 1.006 . . . . . . . 1 VAL HG1 . 15043 1 6 . 1 1 2 2 ARG HA H 1 4.346 . . . . . . . 2 ARG HA . 15043 1 7 . 1 1 2 2 ARG HB2 H 1 1.730 . . . . . . . 2 ARG HB2 . 15043 1 8 . 1 1 2 2 ARG HG2 H 1 1.570 . . . . . . . 2 ARG HG2 . 15043 1 9 . 1 1 2 2 ARG HD2 H 1 3.056 . . . . . . . 2 ARG HD2 . 15043 1 10 . 1 1 3 3 ARG H H 1 8.453 . . . . . . . 3 ARG H . 15043 1 11 . 1 1 3 3 ARG HA H 1 4.226 . . . . . . . 3 ARG HA . 15043 1 12 . 1 1 3 3 ARG HB2 H 1 1.683 . . . . . . . 3 ARG HB2 . 15043 1 13 . 1 1 3 3 ARG HG2 H 1 1.543 . . . . . . . 3 ARG HG2 . 15043 1 14 . 1 1 3 3 ARG HG3 H 1 1.455 . . . . . . . 3 ARG HG3 . 15043 1 15 . 1 1 3 3 ARG HD2 H 1 3.103 . . . . . . . 3 ARG HD2 . 15043 1 16 . 1 1 3 3 ARG HE H 1 7.381 . . . . . . . 3 ARG HE . 15043 1 17 . 1 1 4 4 PHE H H 1 8.210 . . . . . . . 4 PHE H . 15043 1 18 . 1 1 4 4 PHE HA H 1 4.346 . . . . . . . 4 PHE HA . 15043 1 19 . 1 1 4 4 PHE HB2 H 1 2.935 . . . . . . . 4 PHE HB2 . 15043 1 20 . 1 1 4 4 PHE HD1 H 1 7.101 . . . . . . . 4 PHE HD1 . 15043 1 21 . 1 1 4 4 PHE HE1 H 1 7.180 . . . . . . . 4 PHE HE1 . 15043 1 22 . 1 1 5 5 ALA H H 1 7.942 . . . . . . . 5 ALA H . 15043 1 23 . 1 1 5 5 ALA HA H 1 3.800 . . . . . . . 5 ALA HA . 15043 1 24 . 1 1 5 5 ALA HB1 H 1 0.929 . . . . . . . 5 ALA HB . 15043 1 25 . 1 1 5 5 ALA HB2 H 1 0.929 . . . . . . . 5 ALA HB . 15043 1 26 . 1 1 5 5 ALA HB3 H 1 0.929 . . . . . . . 5 ALA HB . 15043 1 27 . 1 1 6 6 TRP H H 1 7.674 . . . . . . . 6 TRP H . 15043 1 28 . 1 1 6 6 TRP HA H 1 4.297 . . . . . . . 6 TRP HA . 15043 1 29 . 1 1 6 6 TRP HB2 H 1 3.386 . . . . . . . 6 TRP HB2 . 15043 1 30 . 1 1 6 6 TRP HB3 H 1 3.203 . . . . . . . 6 TRP HB3 . 15043 1 31 . 1 1 6 6 TRP HD1 H 1 7.391 . . . . . . . 6 TRP HD1 . 15043 1 32 . 1 1 6 6 TRP HE1 H 1 10.678 . . . . . . . 6 TRP HE1 . 15043 1 33 . 1 1 6 6 TRP HE3 H 1 7.324 . . . . . . . 6 TRP HE3 . 15043 1 34 . 1 1 6 6 TRP HZ2 H 1 7.454 . . . . . . . 6 TRP HZ2 . 15043 1 35 . 1 1 6 6 TRP HZ3 H 1 6.758 . . . . . . . 6 TRP HZ3 . 15043 1 36 . 1 1 6 6 TRP HH2 H 1 7.009 . . . . . . . 6 TRP HH2 . 15043 1 37 . 1 1 7 7 TRP H H 1 6.663 . . . . . . . 7 TRP H . 15043 1 38 . 1 1 7 7 TRP HA H 1 4.331 . . . . . . . 7 TRP HA . 15043 1 39 . 1 1 7 7 TRP HB2 H 1 3.004 . . . . . . . 7 TRP HB2 . 15043 1 40 . 1 1 7 7 TRP HB3 H 1 2.354 . . . . . . . 7 TRP HB3 . 15043 1 41 . 1 1 7 7 TRP HD1 H 1 6.392 . . . . . . . 7 TRP HD1 . 15043 1 42 . 1 1 7 7 TRP HE1 H 1 10.132 . . . . . . . 7 TRP HE1 . 15043 1 43 . 1 1 7 7 TRP HE3 H 1 7.117 . . . . . . . 7 TRP HE3 . 15043 1 44 . 1 1 7 7 TRP HZ2 H 1 7.334 . . . . . . . 7 TRP HZ2 . 15043 1 45 . 1 1 7 7 TRP HZ3 H 1 6.909 . . . . . . . 7 TRP HZ3 . 15043 1 46 . 1 1 7 7 TRP HH2 H 1 7.045 . . . . . . . 7 TRP HH2 . 15043 1 47 . 1 1 8 8 TRP H H 1 7.315 . . . . . . . 8 TRP H . 15043 1 48 . 1 1 8 8 TRP HA H 1 4.554 . . . . . . . 8 TRP HA . 15043 1 49 . 1 1 8 8 TRP HB2 H 1 2.962 . . . . . . . 8 TRP HB2 . 15043 1 50 . 1 1 8 8 TRP HB3 H 1 3.163 . . . . . . . 8 TRP HB3 . 15043 1 51 . 1 1 8 8 TRP HD1 H 1 7.024 . . . . . . . 8 TRP HD1 . 15043 1 52 . 1 1 8 8 TRP HE1 H 1 10.395 . . . . . . . 8 TRP HE1 . 15043 1 53 . 1 1 8 8 TRP HE3 H 1 7.456 . . . . . . . 8 TRP HE3 . 15043 1 54 . 1 1 8 8 TRP HZ2 H 1 7.451 . . . . . . . 8 TRP HZ2 . 15043 1 55 . 1 1 8 8 TRP HZ3 H 1 6.998 . . . . . . . 8 TRP HZ3 . 15043 1 56 . 1 1 8 8 TRP HH2 H 1 7.110 . . . . . . . 8 TRP HH2 . 15043 1 57 . 1 1 9 9 PRO HA H 1 4.093 . . . . . . . 9 PRO HA . 15043 1 58 . 1 1 9 9 PRO HB2 H 1 2.081 . . . . . . . 9 PRO HB2 . 15043 1 59 . 1 1 9 9 PRO HB3 H 1 1.412 . . . . . . . 9 PRO HB3 . 15043 1 60 . 1 1 9 9 PRO HG2 H 1 1.683 . . . . . . . 9 PRO HG2 . 15043 1 61 . 1 1 9 9 PRO HD2 H 1 3.578 . . . . . . . 9 PRO HD2 . 15043 1 62 . 1 1 9 9 PRO HD3 H 1 3.459 . . . . . . . 9 PRO HD3 . 15043 1 63 . 1 1 10 10 PHE H H 1 7.188 . . . . . . . 10 PHE H . 15043 1 64 . 1 1 10 10 PHE HA H 1 4.369 . . . . . . . 10 PHE HA . 15043 1 65 . 1 1 10 10 PHE HB2 H 1 3.047 . . . . . . . 10 PHE HB2 . 15043 1 66 . 1 1 10 10 PHE HB3 H 1 3.206 . . . . . . . 10 PHE HB3 . 15043 1 67 . 1 1 10 10 PHE HD1 H 1 7.185 . . . . . . . 10 PHE HD1 . 15043 1 68 . 1 1 10 10 PHE HE1 H 1 7.263 . . . . . . . 10 PHE HE1 . 15043 1 69 . 1 1 10 10 PHE HZ H 1 7.222 . . . . . . . 10 PHE HZ . 15043 1 70 . 1 1 11 11 LEU H H 1 7.748 . . . . . . . 11 LEU H . 15043 1 71 . 1 1 11 11 LEU HA H 1 4.186 . . . . . . . 11 LEU HA . 15043 1 72 . 1 1 11 11 LEU HB2 H 1 1.697 . . . . . . . 11 LEU HB2 . 15043 1 73 . 1 1 11 11 LEU HB3 H 1 1.576 . . . . . . . 11 LEU HB3 . 15043 1 74 . 1 1 11 11 LEU HG H 1 1.769 . . . . . . . 11 LEU HG . 15043 1 75 . 1 1 11 11 LEU HD11 H 1 0.878 . . . . . . . 11 LEU HD1 . 15043 1 76 . 1 1 11 11 LEU HD12 H 1 0.878 . . . . . . . 11 LEU HD1 . 15043 1 77 . 1 1 11 11 LEU HD13 H 1 0.878 . . . . . . . 11 LEU HD1 . 15043 1 78 . 1 1 11 11 LEU HD21 H 1 0.903 . . . . . . . 11 LEU HD2 . 15043 1 79 . 1 1 11 11 LEU HD22 H 1 0.903 . . . . . . . 11 LEU HD2 . 15043 1 80 . 1 1 11 11 LEU HD23 H 1 0.903 . . . . . . . 11 LEU HD2 . 15043 1 81 . 1 1 12 12 ARG H H 1 7.735 . . . . . . . 12 ARG H . 15043 1 82 . 1 1 12 12 ARG HA H 1 4.144 . . . . . . . 12 ARG HA . 15043 1 83 . 1 1 12 12 ARG HB2 H 1 1.682 . . . . . . . 12 ARG HB2 . 15043 1 84 . 1 1 12 12 ARG HB3 H 1 1.576 . . . . . . . 12 ARG HB3 . 15043 1 85 . 1 1 12 12 ARG HG2 H 1 1.484 . . . . . . . 12 ARG HG2 . 15043 1 86 . 1 1 12 12 ARG HD2 H 1 3.040 . . . . . . . 12 ARG HD2 . 15043 1 87 . 1 1 12 12 ARG HE H 1 7.354 . . . . . . . 12 ARG HE . 15043 1 88 . 1 1 13 13 ARG H H 1 7.940 . . . . . . . 13 ARG H . 15043 1 89 . 1 1 13 13 ARG HA H 1 4.210 . . . . . . . 13 ARG HA . 15043 1 90 . 1 1 13 13 ARG HB2 H 1 1.880 . . . . . . . 13 ARG HB2 . 15043 1 91 . 1 1 13 13 ARG HB3 H 1 1.775 . . . . . . . 13 ARG HB3 . 15043 1 92 . 1 1 13 13 ARG HG2 H 1 1.641 . . . . . . . 13 ARG HG2 . 15043 1 93 . 1 1 13 13 ARG HG3 H 1 1.678 . . . . . . . 13 ARG HG3 . 15043 1 94 . 1 1 13 13 ARG HD2 H 1 3.170 . . . . . . . 13 ARG HD2 . 15043 1 95 . 1 1 13 13 ARG HE H 1 7.416 . . . . . . . 13 ARG HE . 15043 1 96 . 1 1 14 14 NH2 HN1 H 1 7.488 . . . . . . . 14 ARG NH1 . 15043 1 97 . 1 1 14 14 NH2 HN2 H 1 6.989 . . . . . . . 14 ARG NH2 . 15043 1 stop_ save_