################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30712 _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_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0 _Assigned_chem_shift_list.Chem_shift_15N_err 0 _Assigned_chem_shift_list.Chem_shift_31P_err 0 _Assigned_chem_shift_list.Chem_shift_2H_err 0 _Assigned_chem_shift_list.Chem_shift_19F_err 0 _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' . . . 30712 1 2 '2D 1H-1H NOESY' . . . 30712 1 3 '2D 1H-1H TOCSY' . . . 30712 1 4 '2D 1H-1H NOESY' . . . 30712 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 PHE H H 1 8.412 0.005 . 1 . . . . A 2 PHE H . 30712 1 2 . 1 . 1 2 2 PHE HA H 1 4.808 0.025 . 1 . . . . A 2 PHE HA . 30712 1 3 . 1 . 1 2 2 PHE HB2 H 1 2.958 0.003 . 2 . . . . A 2 PHE HB2 . 30712 1 4 . 1 . 1 2 2 PHE HB3 H 1 3.034 0.001 . 2 . . . . A 2 PHE HB3 . 30712 1 5 . 1 . 1 2 2 PHE HD1 H 1 7.167 0.008 . 3 . . . . A 2 PHE HD1 . 30712 1 6 . 1 . 1 2 2 PHE HD2 H 1 7.167 0.008 . 3 . . . . A 2 PHE HD2 . 30712 1 7 . 1 . 1 2 2 PHE HE1 H 1 7.310 0.004 . 3 . . . . A 2 PHE HE1 . 30712 1 8 . 1 . 1 2 2 PHE HE2 H 1 7.310 0.004 . 3 . . . . A 2 PHE HE2 . 30712 1 9 . 1 . 1 2 2 PHE HZ H 1 7.274 0.001 . 1 . . . . A 2 PHE HZ . 30712 1 10 . 1 . 1 3 3 CYS H H 1 8.405 0.001 . 1 . . . . A 3 CYS H . 30712 1 11 . 1 . 1 3 3 CYS HB2 H 1 2.699 0.003 . 2 . . . . A 3 CYS HB2 . 30712 1 12 . 1 . 1 3 3 CYS HB3 H 1 3.041 0.012 . 2 . . . . A 3 CYS HB3 . 30712 1 13 . 1 . 1 4 4 VAL H H 1 8.521 0.006 . 1 . . . . A 4 VAL H . 30712 1 14 . 1 . 1 4 4 VAL HA H 1 4.528 0.012 . 1 . . . . A 4 VAL HA . 30712 1 15 . 1 . 1 4 4 VAL HB H 1 2.191 0.004 . 1 . . . . A 4 VAL HB . 30712 1 16 . 1 . 1 4 4 VAL HG11 H 1 0.925 0.004 . 1 . . . . A 4 VAL HG11 . 30712 1 17 . 1 . 1 4 4 VAL HG12 H 1 0.925 0.004 . 1 . . . . A 4 VAL HG12 . 30712 1 18 . 1 . 1 4 4 VAL HG13 H 1 0.925 0.004 . 1 . . . . A 4 VAL HG13 . 30712 1 19 . 1 . 1 4 4 VAL HG21 H 1 0.860 0.005 . 1 . . . . A 4 VAL HG21 . 30712 1 20 . 1 . 1 4 4 VAL HG22 H 1 0.860 0.005 . 1 . . . . A 4 VAL HG22 . 30712 1 21 . 1 . 1 4 4 VAL HG23 H 1 0.860 0.005 . 1 . . . . A 4 VAL HG23 . 30712 1 22 . 1 . 1 5 5 GLN H H 1 9.216 0.003 . 1 . . . . A 5 GLN H . 30712 1 23 . 1 . 1 5 5 GLN HA H 1 3.951 0.003 . 1 . . . . A 5 GLN HA . 30712 1 24 . 1 . 1 5 5 GLN HB2 H 1 2.018 0.006 . 2 . . . . A 5 GLN HB2 . 30712 1 25 . 1 . 1 5 5 GLN HB3 H 1 2.018 0.006 . 2 . . . . A 5 GLN HB3 . 30712 1 26 . 1 . 1 5 5 GLN HG2 H 1 2.300 0.002 . 2 . . . . A 5 GLN HG2 . 30712 1 27 . 1 . 1 5 5 GLN HG3 H 1 2.360 0.017 . 2 . . . . A 5 GLN HG3 . 30712 1 28 . 1 . 1 6 6 GLY H H 1 8.657 0.001 . 1 . . . . A 6 GLY H . 30712 1 29 . 1 . 1 6 6 GLY HA2 H 1 3.680 0.001 . 2 . . . . A 6 GLY HA2 . 30712 1 30 . 1 . 1 6 6 GLY HA3 H 1 4.069 0.021 . 2 . . . . A 6 GLY HA3 . 30712 1 31 . 1 . 1 7 7 DBB H H 1 7.604 0.004 . 1 . . . . A 7 DBB H . 30712 1 32 . 1 . 1 7 7 DBB HA H 1 4.180 0.007 . 1 . . . . A 7 DBB HA . 30712 1 33 . 1 . 1 7 7 DBB HB2 H 1 3.710 0.003 . 1 . . . . A 7 DBB HB2 . 30712 1 34 . 1 . 1 7 7 DBB HG1 H 1 1.353 0.002 . 1 . . . . A 7 DBB HG1 . 30712 1 35 . 1 . 1 7 7 DBB HG2 H 1 1.353 0.002 . 1 . . . . A 7 DBB HG2 . 30712 1 36 . 1 . 1 7 7 DBB HG3 H 1 1.353 0.002 . 1 . . . . A 7 DBB HG3 . 30712 1 37 . 1 . 1 8 8 ALA H H 1 8.060 0.002 . 1 . . . . A 8 ALA H . 30712 1 38 . 1 . 1 8 8 ALA HA H 1 4.278 0.002 . 1 . . . . A 8 ALA HA . 30712 1 39 . 1 . 1 8 8 ALA HB1 H 1 1.420 0.008 . 1 . . . . A 8 ALA HB1 . 30712 1 40 . 1 . 1 8 8 ALA HB2 H 1 1.420 0.008 . 1 . . . . A 8 ALA HB2 . 30712 1 41 . 1 . 1 8 8 ALA HB3 H 1 1.420 0.008 . 1 . . . . A 8 ALA HB3 . 30712 1 42 . 1 . 1 9 9 ASN H H 1 8.604 0.004 . 1 . . . . A 9 ASN H . 30712 1 43 . 1 . 1 9 9 ASN HA H 1 4.679 0.024 . 1 . . . . A 9 ASN HA . 30712 1 44 . 1 . 1 10 10 ARG H H 1 8.344 0.004 . 1 . . . . A 10 ARG H . 30712 1 45 . 1 . 1 10 10 ARG HA H 1 4.393 0.006 . 1 . . . . A 10 ARG HA . 30712 1 46 . 1 . 1 10 10 ARG HB2 H 1 1.721 0.027 . 2 . . . . A 10 ARG HB2 . 30712 1 47 . 1 . 1 10 10 ARG HB3 H 1 1.743 0.026 . 2 . . . . A 10 ARG HB3 . 30712 1 48 . 1 . 1 10 10 ARG HG2 H 1 1.545 0.009 . 2 . . . . A 10 ARG HG2 . 30712 1 49 . 1 . 1 10 10 ARG HG3 H 1 1.545 0.009 . 2 . . . . A 10 ARG HG3 . 30712 1 50 . 1 . 1 10 10 ARG HD2 H 1 3.128 0.002 . 2 . . . . A 10 ARG HD2 . 30712 1 51 . 1 . 1 10 10 ARG HD3 H 1 3.128 0.002 . 2 . . . . A 10 ARG HD3 . 30712 1 52 . 1 . 1 11 11 PHE H H 1 8.586 0.001 . 1 . . . . A 11 PHE H . 30712 1 53 . 1 . 1 11 11 PHE HA H 1 4.322 0.000 . 1 . . . . A 11 PHE HA . 30712 1 54 . 1 . 1 11 11 PHE HB2 H 1 2.961 0.004 . 2 . . . . A 11 PHE HB2 . 30712 1 55 . 1 . 1 11 11 PHE HB3 H 1 3.043 0.010 . 2 . . . . A 11 PHE HB3 . 30712 1 56 . 1 . 1 11 11 PHE HD1 H 1 7.199 0.008 . 3 . . . . A 11 PHE HD1 . 30712 1 57 . 1 . 1 11 11 PHE HD2 H 1 7.199 0.008 . 3 . . . . A 11 PHE HD2 . 30712 1 58 . 1 . 1 11 11 PHE HE1 H 1 7.319 0.008 . 3 . . . . A 11 PHE HE1 . 30712 1 59 . 1 . 1 11 11 PHE HE2 H 1 7.319 0.008 . 3 . . . . A 11 PHE HE2 . 30712 1 60 . 1 . 1 11 11 PHE HZ H 1 7.276 0.013 . 1 . . . . A 11 PHE HZ . 30712 1 61 . 1 . 1 12 12 DBB H H 1 8.571 0.001 . 1 . . . . A 12 DBB H . 30712 1 62 . 1 . 1 12 12 DBB HA H 1 4.302 0.009 . 1 . . . . A 12 DBB HA . 30712 1 63 . 1 . 1 12 12 DBB HB2 H 1 4.302 0.009 . 1 . . . . A 12 DBB HB2 . 30712 1 64 . 1 . 1 12 12 DBB HG1 H 1 4.302 0.009 . 1 . . . . A 12 DBB HG1 . 30712 1 65 . 1 . 1 12 12 DBB HG2 H 1 4.302 0.009 . 1 . . . . A 12 DBB HG2 . 30712 1 66 . 1 . 1 12 12 DBB HG3 H 1 4.302 0.009 . 1 . . . . A 12 DBB HG3 . 30712 1 67 . 1 . 1 13 13 ILE H H 1 7.760 0.002 . 1 . . . . A 13 ILE H . 30712 1 68 . 1 . 1 13 13 ILE HA H 1 4.151 0.005 . 1 . . . . A 13 ILE HA . 30712 1 69 . 1 . 1 13 13 ILE HB H 1 1.763 0.004 . 1 . . . . A 13 ILE HB . 30712 1 70 . 1 . 1 13 13 ILE HG12 H 1 1.028 0.003 . 2 . . . . A 13 ILE HG12 . 30712 1 71 . 1 . 1 13 13 ILE HG13 H 1 1.271 0.002 . 2 . . . . A 13 ILE HG13 . 30712 1 72 . 1 . 1 13 13 ILE HG21 H 1 0.835 0.003 . 1 . . . . A 13 ILE HG21 . 30712 1 73 . 1 . 1 13 13 ILE HG22 H 1 0.835 0.003 . 1 . . . . A 13 ILE HG22 . 30712 1 74 . 1 . 1 13 13 ILE HG23 H 1 0.835 0.003 . 1 . . . . A 13 ILE HG23 . 30712 1 75 . 1 . 1 14 14 ASN H H 1 8.427 0.002 . 1 . . . . A 14 ASN H . 30712 1 76 . 1 . 1 14 14 ASN HA H 1 4.614 0.017 . 1 . . . . A 14 ASN HA . 30712 1 77 . 1 . 1 15 15 VAL H H 1 7.829 0.004 . 1 . . . . A 15 VAL H . 30712 1 78 . 1 . 1 15 15 VAL HA H 1 4.095 0.020 . 1 . . . . A 15 VAL HA . 30712 1 79 . 1 . 1 15 15 VAL HB H 1 2.147 0.004 . 1 . . . . A 15 VAL HB . 30712 1 80 . 1 . 1 15 15 VAL HG11 H 1 0.909 0.013 . 1 . . . . A 15 VAL HG11 . 30712 1 81 . 1 . 1 15 15 VAL HG12 H 1 0.909 0.013 . 1 . . . . A 15 VAL HG12 . 30712 1 82 . 1 . 1 15 15 VAL HG13 H 1 0.909 0.013 . 1 . . . . A 15 VAL HG13 . 30712 1 83 . 1 . 1 15 15 VAL HG21 H 1 0.874 0.026 . 1 . . . . A 15 VAL HG21 . 30712 1 84 . 1 . 1 15 15 VAL HG22 H 1 0.874 0.026 . 1 . . . . A 15 VAL HG22 . 30712 1 85 . 1 . 1 15 15 VAL HG23 H 1 0.874 0.026 . 1 . . . . A 15 VAL HG23 . 30712 1 86 . 1 . 1 16 16 CYS H H 1 8.181 0.003 . 1 . . . . A 16 CYS H . 30712 1 87 . 1 . 1 16 16 CYS HA H 1 4.201 0.014 . 1 . . . . A 16 CYS HA . 30712 1 88 . 1 . 1 16 16 CYS HB2 H 1 2.569 0.003 . 2 . . . . A 16 CYS HB2 . 30712 1 89 . 1 . 1 16 16 CYS HB3 H 1 3.028 0.003 . 2 . . . . A 16 CYS HB3 . 30712 1 stop_ save_