################################### # 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 17726 _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 2 '2D 1H-1H NOESY' . . . 17726 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 SER HA H 1 3.887 0.02 . 1 . . . A 1 SER HA . 17726 1 2 . 1 1 1 1 SER HB2 H 1 3.658 0.02 . 2 . . . A 1 SER HB2 . 17726 1 3 . 1 1 1 1 SER HB3 H 1 3.472 0.02 . 2 . . . . 1 SER HB3 . 17726 1 4 . 1 1 1 1 SER CA C 13 54.190 0.30 . 1 . . . A 1 SER CA . 17726 1 5 . 1 1 1 1 SER CB C 13 59.950 0.30 . 1 . . . A 1 SER CB . 17726 1 6 . 1 1 2 2 CYS H H 1 8.517 0.02 . 1 . . . . 2 CYS H . 17726 1 7 . 1 1 2 2 CYS HA H 1 4.250 0.02 . 1 . . . A 2 CYS HA . 17726 1 8 . 1 1 2 2 CYS HB2 H 1 2.815 0.02 . 2 . . . A 2 CYS HB2 . 17726 1 9 . 1 1 2 2 CYS HB3 H 1 2.771 0.02 . 2 . . . . 2 CYS HB3 . 17726 1 10 . 1 1 2 2 CYS CA C 13 52.420 0.30 . 1 . . . A 2 CYS CA . 17726 1 11 . 1 1 2 2 CYS CB C 13 39.840 0.30 . 1 . . . A 2 CYS CB . 17726 1 12 . 1 1 3 3 SER H H 1 8.192 0.02 . 1 . . . . 3 SER H . 17726 1 13 . 1 1 3 3 SER HA H 1 4.151 0.02 . 1 . . . A 3 SER HA . 17726 1 14 . 1 1 3 3 SER HB2 H 1 3.450 0.02 . 2 . . . A 3 SER HB2 . 17726 1 15 . 1 1 3 3 SER HB3 H 1 3.268 0.02 . 2 . . . . 3 SER HB3 . 17726 1 16 . 1 1 3 3 SER CA C 13 53.820 0.30 . 1 . . . A 3 SER CA . 17726 1 17 . 1 1 3 3 SER CB C 13 60.750 0.30 . 1 . . . A 3 SER CB . 17726 1 18 . 1 1 4 4 CYS H H 1 8.573 0.02 . 1 . . . . 4 CYS H . 17726 1 19 . 1 1 4 4 CYS HA H 1 3.947 0.02 . 1 . . . A 4 CYS HA . 17726 1 20 . 1 1 4 4 CYS HB2 H 1 2.727 0.02 . 2 . . . A 4 CYS HB2 . 17726 1 21 . 1 1 4 4 CYS HB3 H 1 2.369 0.02 . 2 . . . . 4 CYS HB3 . 17726 1 22 . 1 1 4 4 CYS CA C 13 53.950 0.30 . 1 . . . A 4 CYS CA . 17726 1 23 . 1 1 4 4 CYS CB C 13 35.930 0.30 . 1 . . . A 4 CYS CB . 17726 1 24 . 1 1 5 5 LYS H H 1 7.536 0.02 . 1 . . . . 5 LYS H . 17726 1 25 . 1 1 5 5 LYS HA H 1 3.541 0.02 . 1 . . . A 5 LYS HA . 17726 1 26 . 1 1 5 5 LYS HB2 H 1 1.221 0.02 . 2 . . . A 5 LYS HB2 . 17726 1 27 . 1 1 5 5 LYS HB3 H 1 1.149 0.02 . 2 . . . . 5 LYS HB3 . 17726 1 28 . 1 1 5 5 LYS HG2 H 1 0.925 0.02 . 2 . . . A 5 LYS HG2 . 17726 1 29 . 1 1 5 5 LYS HG3 H 1 0.925 0.02 . 2 . . . . 5 LYS HG3 . 17726 1 30 . 1 1 5 5 LYS HE2 H 1 2.456 0.02 . 2 . . . A 5 LYS HE2 . 17726 1 31 . 1 1 5 5 LYS HE3 H 1 2.456 0.02 . 2 . . . . 5 LYS HE3 . 17726 1 32 . 1 1 5 5 LYS HZ1 H 1 7.092 0.02 . 1 . . . A 5 LYS HZ1 . 17726 1 33 . 1 1 5 5 LYS HZ2 H 1 7.092 0.02 . 1 . . . A 5 LYS HZ2 . 17726 1 34 . 1 1 5 5 LYS HZ3 H 1 7.092 0.02 . 1 . . . A 5 LYS HZ3 . 17726 1 35 . 1 1 5 5 LYS CA C 13 55.070 0.30 . 1 . . . A 5 LYS CA . 17726 1 36 . 1 1 5 5 LYS CB C 13 29.400 0.30 . 1 . . . A 5 LYS CB . 17726 1 37 . 1 1 5 5 LYS CG C 13 25.600 0.30 . 1 . . . A 5 LYS CG . 17726 1 38 . 1 1 5 5 LYS CE C 13 38.600 0.30 . 1 . . . A 5 LYS CE . 17726 1 39 . 1 1 6 6 ARG H H 1 6.812 0.02 . 1 . . . . 6 ARG H . 17726 1 40 . 1 1 6 6 ARG HA H 1 3.840 0.02 . 1 . . . A 6 ARG HA . 17726 1 41 . 1 1 6 6 ARG HB2 H 1 1.067 0.02 . 2 . . . A 6 ARG HB2 . 17726 1 42 . 1 1 6 6 ARG HB3 H 1 1.150 0.02 . 2 . . . . 6 ARG HB3 . 17726 1 43 . 1 1 6 6 ARG HG2 H 1 1.269 0.02 . 2 . . . A 6 ARG HG2 . 17726 1 44 . 1 1 6 6 ARG HG3 H 1 1.475 0.02 . 2 . . . . 6 ARG HG3 . 17726 1 45 . 1 1 6 6 ARG HD2 H 1 2.714 0.02 . 2 . . . A 6 ARG HD2 . 17726 1 46 . 1 1 6 6 ARG HD3 H 1 2.714 0.02 . 2 . . . . 6 ARG HD3 . 17726 1 47 . 1 1 6 6 ARG CA C 13 53.270 0.30 . 1 . . . A 6 ARG CA . 17726 1 48 . 1 1 6 6 ARG CB C 13 28.500 0.30 . 1 . . . A 6 ARG CB . 17726 1 49 . 1 1 6 6 ARG CG C 13 24.500 0.30 . 1 . . . A 6 ARG CG . 17726 1 50 . 1 1 6 6 ARG CD C 13 40.100 0.30 . 1 . . . A 6 ARG CD . 17726 1 51 . 1 1 7 7 ASN H H 1 7.496 0.02 . 1 . . . . 7 ASN H . 17726 1 52 . 1 1 7 7 ASN HA H 1 4.273 0.02 . 1 . . . A 7 ASN HA . 17726 1 53 . 1 1 7 7 ASN HB2 H 1 2.464 0.02 . 2 . . . A 7 ASN HB2 . 17726 1 54 . 1 1 7 7 ASN HB3 H 1 2.220 0.02 . 2 . . . . 7 ASN HB3 . 17726 1 55 . 1 1 7 7 ASN CA C 13 49.680 0.30 . 1 . . . A 7 ASN CA . 17726 1 56 . 1 1 7 7 ASN CB C 13 36.710 0.30 . 1 . . . A 7 ASN CB . 17726 1 57 . 1 1 8 8 PHE H H 1 8.342 0.02 . 1 . . . . 8 PHE H . 17726 1 58 . 1 1 8 8 PHE HA H 1 4.291 0.02 . 1 . . . A 8 PHE HA . 17726 1 59 . 1 1 8 8 PHE HB2 H 1 2.784 0.02 . 2 . . . A 8 PHE HB2 . 17726 1 60 . 1 1 8 8 PHE HB3 H 1 2.619 0.02 . 2 . . . . 8 PHE HB3 . 17726 1 61 . 1 1 8 8 PHE HD1 H 1 6.791 0.02 . 3 . . . A 8 PHE HD1 . 17726 1 62 . 1 1 8 8 PHE HD2 H 1 6.791 0.02 . 3 . . . A 8 PHE HD2 . 17726 1 63 . 1 1 8 8 PHE HE1 H 1 6.852 0.02 . 3 . . . A 8 PHE HE1 . 17726 1 64 . 1 1 8 8 PHE HE2 H 1 6.852 0.02 . 3 . . . A 8 PHE HE2 . 17726 1 65 . 1 1 8 8 PHE CA C 13 56.870 0.30 . 1 . . . A 8 PHE CA . 17726 1 66 . 1 1 8 8 PHE CB C 13 35.310 0.30 . 1 . . . A 8 PHE CB . 17726 1 67 . 1 1 8 8 PHE CD1 C 13 128.730 0.30 . 3 . . . A 8 PHE CD1 . 17726 1 68 . 1 1 8 8 PHE CD2 C 13 128.730 0.30 . 3 . . . A 8 PHE CD2 . 17726 1 69 . 1 1 8 8 PHE CE1 C 13 128.420 0.30 . 3 . . . A 8 PHE CE1 . 17726 1 70 . 1 1 8 8 PHE CE2 C 13 128.420 0.30 . 3 . . . A 8 PHE CE2 . 17726 1 71 . 1 1 9 9 LEU H H 1 7.416 0.02 . 1 . . . . 9 LEU H . 17726 1 72 . 1 1 9 9 LEU HA H 1 3.503 0.02 . 1 . . . A 9 LEU HA . 17726 1 73 . 1 1 9 9 LEU HB2 H 1 1.083 0.02 . 2 . . . A 9 LEU HB2 . 17726 1 74 . 1 1 9 9 LEU HB3 H 1 0.917 0.02 . 2 . . . . 9 LEU HB3 . 17726 1 75 . 1 1 9 9 LEU HG H 1 0.742 0.02 . 1 . . . A 9 LEU HG . 17726 1 76 . 1 1 9 9 LEU HD11 H 1 0.363 0.02 . 2 . . . A 9 LEU HD11 . 17726 1 77 . 1 1 9 9 LEU HD12 H 1 0.363 0.02 . 2 . . . A 9 LEU HD12 . 17726 1 78 . 1 1 9 9 LEU HD13 H 1 0.363 0.02 . 2 . . . A 9 LEU HD13 . 17726 1 79 . 1 1 9 9 LEU HD21 H 1 0.265 0.02 . 2 . . . A 9 LEU HD21 . 17726 1 80 . 1 1 9 9 LEU HD22 H 1 0.265 0.02 . 2 . . . A 9 LEU HD22 . 17726 1 81 . 1 1 9 9 LEU HD23 H 1 0.265 0.02 . 2 . . . A 9 LEU HD23 . 17726 1 82 . 1 1 9 9 LEU CA C 13 53.350 0.30 . 1 . . . A 9 LEU CA . 17726 1 83 . 1 1 9 9 LEU CB C 13 38.030 0.30 . 1 . . . A 9 LEU CB . 17726 1 84 . 1 1 9 9 LEU CG C 13 23.620 0.30 . 1 . . . A 9 LEU CG . 17726 1 85 . 1 1 9 9 LEU CD1 C 13 22.070 0.30 . 2 . . . A 9 LEU CD1 . 17726 1 86 . 1 1 9 9 LEU CD2 C 13 19.910 0.30 . 2 . . . A 9 LEU CD2 . 17726 1 87 . 1 1 10 10 CYS H H 1 7.738 0.02 . 1 . . . . 10 CYS H . 17726 1 88 . 1 1 10 10 CYS HA H 1 3.988 0.02 . 1 . . . A 10 CYS HA . 17726 1 89 . 1 1 10 10 CYS HB2 H 1 2.692 0.02 . 2 . . . A 10 CYS HB2 . 17726 1 90 . 1 1 10 10 CYS HB3 H 1 2.586 0.02 . 2 . . . . 10 CYS HB3 . 17726 1 91 . 1 1 10 10 CYS CA C 13 52.880 0.30 . 1 . . . A 10 CYS CA . 17726 1 92 . 1 1 10 10 CYS CB C 13 39.680 0.30 . 1 . . . A 10 CYS CB . 17726 1 93 . 1 1 11 11 CYS H H 1 7.163 0.02 . 1 . . . . 11 CYS H . 17726 1 94 . 1 1 11 11 CYS HA H 1 4.015 0.02 . 1 . . . A 11 CYS HA . 17726 1 95 . 1 1 11 11 CYS HB2 H 1 2.818 0.02 . 2 . . . A 11 CYS HB2 . 17726 1 96 . 1 1 11 11 CYS HB3 H 1 2.423 0.02 . 2 . . . . 11 CYS HB3 . 17726 1 97 . 1 1 11 11 CYS CA C 13 53.900 0.30 . 1 . . . A 11 CYS CA . 17726 1 98 . 1 1 11 11 CYS CB C 13 39.990 0.30 . 1 . . . A 11 CYS CB . 17726 1 stop_ save_