################################### # 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 15095 _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 1H-1H TOCSY' . . . 15095 1 2 '2D 1H-1H NOESY' . . . 15095 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 MET HA H 1 4.064 0.003 . . . . . . 1 MET HA . 15095 1 2 . 1 1 1 1 MET HB2 H 1 2.112 0.012 . . . . . . 1 MET HB2 . 15095 1 3 . 1 1 1 1 MET HG2 H 1 2.571 0.001 . . . . . . 1 MET HG2 . 15095 1 4 . 1 1 1 1 MET HG3 H 1 2.564 0.005 . . . . . . 1 MET HG3 . 15095 1 5 . 1 1 2 2 ASP H H 1 7.877 0.000 . . . . . . 2 ASP HN . 15095 1 6 . 1 1 2 2 ASP HA H 1 4.700 0.007 . . . . . . 2 ASP HA . 15095 1 7 . 1 1 2 2 ASP HB2 H 1 2.614 0.000 . . . . . . 2 ASP HB2 . 15095 1 8 . 1 1 2 2 ASP HB3 H 1 2.553 0.010 . . . . . . 2 ASP HB3 . 15095 1 9 . 1 1 3 3 VAL H H 1 8.209 0.005 . . . . . . 3 VAL HN . 15095 1 10 . 1 1 3 3 VAL HA H 1 4.023 0.004 . . . . . . 3 VAL HA . 15095 1 11 . 1 1 3 3 VAL HB H 1 2.013 0.004 . . . . . . 3 VAL HB . 15095 1 12 . 1 1 3 3 VAL HG11 H 1 0.832 0.005 . . . . . . 3 VAL HG1 . 15095 1 13 . 1 1 3 3 VAL HG12 H 1 0.832 0.005 . . . . . . 3 VAL HG1 . 15095 1 14 . 1 1 3 3 VAL HG13 H 1 0.832 0.005 . . . . . . 3 VAL HG1 . 15095 1 15 . 1 1 4 4 PHE H H 1 8.307 0.007 . . . . . . 4 PHE HN . 15095 1 16 . 1 1 4 4 PHE HA H 1 4.611 0.004 . . . . . . 4 PHE HA . 15095 1 17 . 1 1 4 4 PHE HB2 H 1 3.118 0.008 . . . . . . 4 PHE HB2 . 15095 1 18 . 1 1 4 4 PHE HB3 H 1 3.057 0.007 . . . . . . 4 PHE HB3 . 15095 1 19 . 1 1 4 4 PHE HD2 H 1 7.267 0.008 . . . . . . 4 PHE HD2 . 15095 1 20 . 1 1 4 4 PHE HE2 H 1 7.348 0.008 . . . . . . 4 PHE HE2 . 15095 1 21 . 1 1 4 4 PHE HZ H 1 7.298 0.011 . . . . . . 4 PHE HZ . 15095 1 22 . 1 1 5 5 MET H H 1 8.181 0.010 . . . . . . 5 MET HN . 15095 1 23 . 1 1 5 5 MET HA H 1 4.393 0.006 . . . . . . 5 MET HA . 15095 1 24 . 1 1 5 5 MET HB2 H 1 2.073 0.026 . . . . . . 5 MET HB2 . 15095 1 25 . 1 1 5 5 MET HB3 H 1 1.963 0.011 . . . . . . 5 MET HB3 . 15095 1 26 . 1 1 5 5 MET HG2 H 1 2.534 0.007 . . . . . . 5 MET HG2 . 15095 1 27 . 1 1 5 5 MET HG3 H 1 2.467 0.007 . . . . . . 5 MET HG3 . 15095 1 28 . 1 1 6 6 LYS H H 1 8.233 0.005 . . . . . . 6 LYS HN . 15095 1 29 . 1 1 6 6 LYS HA H 1 4.209 0.005 . . . . . . 6 LYS HA . 15095 1 30 . 1 1 6 6 LYS HB2 H 1 1.835 0.005 . . . . . . 6 LYS HB2 . 15095 1 31 . 1 1 6 6 LYS HG2 H 1 1.467 0.000 . . . . . . 6 LYS HG2 . 15095 1 32 . 1 1 6 6 LYS HD2 H 1 1.774 0.010 . . . . . . 6 LYS HD2 . 15095 1 33 . 1 1 6 6 LYS HE2 H 1 2.996 0.000 . . . . . . 6 LYS HE2 . 15095 1 34 . 1 1 6 6 LYS HE3 H 1 3.001 0.002 . . . . . . 6 LYS HE3 . 15095 1 35 . 1 1 7 7 GLY H H 1 8.387 0.005 . . . . . . 7 GLY HN . 15095 1 36 . 1 1 7 7 GLY HA2 H 1 3.938 0.006 . . . . . . 7 GLY HA2 . 15095 1 37 . 1 1 7 7 GLY HA3 H 1 3.860 0.000 . . . . . . 7 GLY HA3 . 15095 1 38 . 1 1 8 8 LEU H H 1 8.033 0.003 . . . . . . 8 LEU HN . 15095 1 39 . 1 1 8 8 LEU HA H 1 4.385 0.005 . . . . . . 8 LEU HA . 15095 1 40 . 1 1 8 8 LEU HB2 H 1 1.616 0.004 . . . . . . 8 LEU HB2 . 15095 1 41 . 1 1 8 8 LEU HD11 H 1 0.915 0.007 . . . . . . 8 LEU HD1 . 15095 1 42 . 1 1 8 8 LEU HD12 H 1 0.915 0.007 . . . . . . 8 LEU HD1 . 15095 1 43 . 1 1 8 8 LEU HD13 H 1 0.915 0.007 . . . . . . 8 LEU HD1 . 15095 1 44 . 1 1 8 8 LEU HD21 H 1 0.870 0.008 . . . . . . 8 LEU HD2 . 15095 1 45 . 1 1 8 8 LEU HD22 H 1 0.870 0.008 . . . . . . 8 LEU HD2 . 15095 1 46 . 1 1 8 8 LEU HD23 H 1 0.870 0.008 . . . . . . 8 LEU HD2 . 15095 1 47 . 1 1 9 9 SER H H 1 8.294 0.007 . . . . . . 9 SER HN . 15095 1 48 . 1 1 9 9 SER HA H 1 4.423 0.010 . . . . . . 9 SER HA . 15095 1 49 . 1 1 9 9 SER HB2 H 1 3.845 0.003 . . . . . . 9 SER HB2 . 15095 1 50 . 1 1 10 10 LYS H H 1 8.306 0.006 . . . . . . 10 LYS HN . 15095 1 51 . 1 1 10 10 LYS HA H 1 4.339 0.006 . . . . . . 10 LYS HA . 15095 1 52 . 1 1 10 10 LYS HB2 H 1 1.850 0.009 . . . . . . 10 LYS HB2 . 15095 1 53 . 1 1 10 10 LYS HG2 H 1 1.434 0.008 . . . . . . 10 LYS HG2 . 15095 1 54 . 1 1 10 10 LYS HG3 H 1 1.392 0.002 . . . . . . 10 LYS HG3 . 15095 1 55 . 1 1 10 10 LYS HD2 H 1 1.712 0.008 . . . . . . 10 LYS HD2 . 15095 1 56 . 1 1 10 10 LYS HD3 H 1 1.696 0.006 . . . . . . 10 LYS HD3 . 15095 1 57 . 1 1 10 10 LYS HE2 H 1 3.048 0.026 . . . . . . 10 LYS HE2 . 15095 1 58 . 1 1 10 10 LYS HE3 H 1 2.992 0.003 . . . . . . 10 LYS HE3 . 15095 1 59 . 1 1 11 11 ALA H H 1 8.301 0.001 . . . . . . 11 ALA HN . 15095 1 60 . 1 1 11 11 ALA HA H 1 4.292 0.007 . . . . . . 11 ALA HA . 15095 1 61 . 1 1 11 11 ALA HB1 H 1 1.386 0.002 . . . . . . 11 ALA HB2 . 15095 1 62 . 1 1 11 11 ALA HB2 H 1 1.386 0.002 . . . . . . 11 ALA HB2 . 15095 1 63 . 1 1 11 11 ALA HB3 H 1 1.386 0.002 . . . . . . 11 ALA HB2 . 15095 1 64 . 1 1 12 12 LYS H H 1 7.885 0.005 . . . . . . 12 LYS HN . 15095 1 65 . 1 1 12 12 LYS HA H 1 4.124 0.004 . . . . . . 12 LYS HA . 15095 1 66 . 1 1 12 12 LYS HB2 H 1 1.805 0.007 . . . . . . 12 LYS HB2 . 15095 1 67 . 1 1 12 12 LYS HB3 H 1 1.808 0.000 . . . . . . 12 LYS HB3 . 15095 1 68 . 1 1 12 12 LYS HG2 H 1 1.404 0.009 . . . . . . 12 LYS HG2 . 15095 1 69 . 1 1 12 12 LYS HG3 H 1 1.391 0.004 . . . . . . 12 LYS HG3 . 15095 1 70 . 1 1 12 12 LYS HD2 H 1 1.702 0.006 . . . . . . 12 LYS HD2 . 15095 1 71 . 1 1 12 12 LYS HD3 H 1 1.686 0.006 . . . . . . 12 LYS HD3 . 15095 1 72 . 1 1 12 12 LYS HE2 H 1 3.001 0.002 . . . . . . 12 LYS HE2 . 15095 1 73 . 1 1 12 12 LYS HE3 H 1 2.985 0.009 . . . . . . 12 LYS HE3 . 15095 1 stop_ save_