################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5985 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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' 1 $sample_1 . 5985 1 2 '2D TOCSY' 1 $sample_1 . 5985 1 3 DQF-COSY 1 $sample_1 . 5985 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.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 1 1 GLY HA2 H 1 3.950 0.01 . 1 . . . . . . . . . 5985 1 2 . 1 1 1 1 GLY HA3 H 1 3.950 0.01 . 1 . . . . . . . . . 5985 1 3 . 1 1 2 2 CYS H H 1 8.960 0.01 . 1 . . . . . . . . . 5985 1 4 . 1 1 2 2 CYS HA H 1 4.670 0.01 . 1 . . . . . . . . . 5985 1 5 . 1 1 2 2 CYS HB2 H 1 3.390 0.01 . 2 . . . . . . . . . 5985 1 6 . 1 1 2 2 CYS HB3 H 1 2.910 0.01 . 2 . . . . . . . . . 5985 1 7 . 1 1 3 3 CYS H H 1 8.700 0.01 . 1 . . . . . . . . . 5985 1 8 . 1 1 3 3 CYS HA H 1 4.500 0.01 . 1 . . . . . . . . . 5985 1 9 . 1 1 3 3 CYS HB2 H 1 3.330 0.01 . 2 . . . . . . . . . 5985 1 10 . 1 1 3 3 CYS HB3 H 1 2.900 0.01 . 2 . . . . . . . . . 5985 1 11 . 1 1 4 4 SER H H 1 8.010 0.01 . 1 . . . . . . . . . 5985 1 12 . 1 1 4 4 SER HA H 1 4.390 0.01 . 1 . . . . . . . . . 5985 1 13 . 1 1 4 4 SER HB2 H 1 3.830 0.01 . 1 . . . . . . . . . 5985 1 14 . 1 1 4 4 SER HB3 H 1 3.830 0.01 . 1 . . . . . . . . . 5985 1 15 . 1 1 5 5 HIS H H 1 8.140 0.01 . 1 . . . . . . . . . 5985 1 16 . 1 1 5 5 HIS HA H 1 5.210 0.01 . 1 . . . . . . . . . 5985 1 17 . 1 1 5 5 HIS HB2 H 1 3.370 0.01 . 1 . . . . . . . . . 5985 1 18 . 1 1 5 5 HIS HB3 H 1 3.370 0.01 . 1 . . . . . . . . . 5985 1 19 . 1 1 5 5 HIS HD2 H 1 7.410 0.01 . 3 . . . . . . . . . 5985 1 20 . 1 1 5 5 HIS HE1 H 1 8.650 0.01 . 3 . . . . . . . . . 5985 1 21 . 1 1 6 6 PRO HA H 1 4.300 0.01 . 1 . . . . . . . . . 5985 1 22 . 1 1 6 6 PRO HB2 H 1 2.410 0.01 . 2 . . . . . . . . . 5985 1 23 . 1 1 6 6 PRO HB3 H 1 2.030 0.01 . 2 . . . . . . . . . 5985 1 24 . 1 1 6 6 PRO HG2 H 1 2.170 0.01 . 2 . . . . . . . . . 5985 1 25 . 1 1 6 6 PRO HG3 H 1 2.040 0.01 . 2 . . . . . . . . . 5985 1 26 . 1 1 6 6 PRO HD2 H 1 3.990 0.01 . 2 . . . . . . . . . 5985 1 27 . 1 1 6 6 PRO HD3 H 1 3.930 0.01 . 2 . . . . . . . . . 5985 1 28 . 1 1 7 7 ALA H H 1 8.610 0.01 . 1 . . . . . . . . . 5985 1 29 . 1 1 7 7 ALA HA H 1 4.250 0.01 . 1 . . . . . . . . . 5985 1 30 . 1 1 7 7 ALA HB1 H 1 1.410 0.01 . 1 . . . . . . . . . 5985 1 31 . 1 1 7 7 ALA HB2 H 1 1.410 0.01 . 1 . . . . . . . . . 5985 1 32 . 1 1 7 7 ALA HB3 H 1 1.410 0.01 . 1 . . . . . . . . . 5985 1 33 . 1 1 8 8 CYS H H 1 7.790 0.01 . 1 . . . . . . . . . 5985 1 34 . 1 1 8 8 CYS HA H 1 4.490 0.01 . 1 . . . . . . . . . 5985 1 35 . 1 1 8 8 CYS HB2 H 1 3.820 0.01 . 2 . . . . . . . . . 5985 1 36 . 1 1 8 8 CYS HB3 H 1 3.290 0.01 . 2 . . . . . . . . . 5985 1 37 . 1 1 9 9 ALA H H 1 8.690 0.01 . 1 . . . . . . . . . 5985 1 38 . 1 1 9 9 ALA HA H 1 4.180 0.01 . 1 . . . . . . . . . 5985 1 39 . 1 1 9 9 ALA HB1 H 1 1.460 0.01 . 1 . . . . . . . . . 5985 1 40 . 1 1 9 9 ALA HB2 H 1 1.460 0.01 . 1 . . . . . . . . . 5985 1 41 . 1 1 9 9 ALA HB3 H 1 1.460 0.01 . 1 . . . . . . . . . 5985 1 42 . 1 1 10 10 GLY H H 1 8.270 0.01 . 1 . . . . . . . . . 5985 1 43 . 1 1 10 10 GLY HA2 H 1 3.930 0.01 . 1 . . . . . . . . . 5985 1 44 . 1 1 10 10 GLY HA3 H 1 3.930 0.01 . 1 . . . . . . . . . 5985 1 45 . 1 1 11 11 ASN H H 1 7.700 0.01 . 1 . . . . . . . . . 5985 1 46 . 1 1 11 11 ASN HA H 1 4.890 0.01 . 1 . . . . . . . . . 5985 1 47 . 1 1 11 11 ASN HB2 H 1 2.970 0.01 . 2 . . . . . . . . . 5985 1 48 . 1 1 11 11 ASN HB3 H 1 2.780 0.01 . 2 . . . . . . . . . 5985 1 49 . 1 1 11 11 ASN HD21 H 1 6.950 0.01 . 2 . . . . . . . . . 5985 1 50 . 1 1 11 11 ASN HD22 H 1 7.580 0.01 . 2 . . . . . . . . . 5985 1 51 . 1 1 12 12 ASN H H 1 8.040 0.01 . 1 . . . . . . . . . 5985 1 52 . 1 1 12 12 ASN HA H 1 4.950 0.01 . 1 . . . . . . . . . 5985 1 53 . 1 1 12 12 ASN HB2 H 1 2.870 0.01 . 2 . . . . . . . . . 5985 1 54 . 1 1 12 12 ASN HB3 H 1 2.670 0.01 . 2 . . . . . . . . . 5985 1 55 . 1 1 12 12 ASN HD21 H 1 7.140 0.01 . 2 . . . . . . . . . 5985 1 56 . 1 1 12 12 ASN HD22 H 1 7.660 0.01 . 2 . . . . . . . . . 5985 1 57 . 1 1 13 13 GLN H H 1 8.550 0.01 . 1 . . . . . . . . . 5985 1 58 . 1 1 13 13 GLN HA H 1 4.120 0.01 . 1 . . . . . . . . . 5985 1 59 . 1 1 13 13 GLN HB2 H 1 2.100 0.01 . 2 . . . . . . . . . 5985 1 60 . 1 1 13 13 GLN HB3 H 1 1.990 0.01 . 2 . . . . . . . . . 5985 1 61 . 1 1 13 13 GLN HG2 H 1 2.380 0.01 . 1 . . . . . . . . . 5985 1 62 . 1 1 13 13 GLN HG3 H 1 2.380 0.01 . 1 . . . . . . . . . 5985 1 63 . 1 1 13 13 GLN HE21 H 1 6.900 0.01 . 2 . . . . . . . . . 5985 1 64 . 1 1 13 13 GLN HE22 H 1 7.520 0.01 . 2 . . . . . . . . . 5985 1 65 . 1 1 14 14 HIS H H 1 8.670 0.01 . 1 . . . . . . . . . 5985 1 66 . 1 1 14 14 HIS HA H 1 4.580 0.01 . 1 . . . . . . . . . 5985 1 67 . 1 1 14 14 HIS HB2 H 1 3.320 0.01 . 1 . . . . . . . . . 5985 1 68 . 1 1 14 14 HIS HB3 H 1 3.320 0.01 . 1 . . . . . . . . . 5985 1 69 . 1 1 14 14 HIS HD2 H 1 7.330 0.01 . 3 . . . . . . . . . 5985 1 70 . 1 1 14 14 HIS HE1 H 1 8.650 0.01 . 3 . . . . . . . . . 5985 1 71 . 1 1 15 15 ILE H H 1 7.710 0.01 . 1 . . . . . . . . . 5985 1 72 . 1 1 15 15 ILE HA H 1 4.210 0.01 . 1 . . . . . . . . . 5985 1 73 . 1 1 15 15 ILE HB H 1 1.920 0.01 . 1 . . . . . . . . . 5985 1 74 . 1 1 15 15 ILE HG12 H 1 1.540 0.01 . 1 . . . . . . . . . 5985 1 75 . 1 1 15 15 ILE HG13 H 1 1.540 0.01 . 1 . . . . . . . . . 5985 1 76 . 1 1 15 15 ILE HG21 H 1 1.190 0.01 . 1 . . . . . . . . . 5985 1 77 . 1 1 15 15 ILE HG22 H 1 1.190 0.01 . 1 . . . . . . . . . 5985 1 78 . 1 1 15 15 ILE HG23 H 1 1.190 0.01 . 1 . . . . . . . . . 5985 1 79 . 1 1 15 15 ILE HD11 H 1 0.920 0.01 . 1 . . . . . . . . . 5985 1 80 . 1 1 15 15 ILE HD12 H 1 0.920 0.01 . 1 . . . . . . . . . 5985 1 81 . 1 1 15 15 ILE HD13 H 1 0.920 0.01 . 1 . . . . . . . . . 5985 1 82 . 1 1 16 16 CYS H H 1 8.200 0.01 . 1 . . . . . . . . . 5985 1 83 . 1 1 16 16 CYS HA H 1 4.800 0.01 . 1 . . . . . . . . . 5985 1 84 . 1 1 16 16 CYS HB2 H 1 3.320 0.01 . 2 . . . . . . . . . 5985 1 85 . 1 1 16 16 CYS HB3 H 1 2.810 0.01 . 2 . . . . . . . . . 5985 1 stop_ save_