################################### # 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 5608 _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 $sample_1 . 5608 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 GLY CA C 13 43.680 . . 1 . . . . . . . . 5608 1 2 . 1 1 1 1 GLY HA3 H 1 4.100 . . 1 . . . . . . . . 5608 1 3 . 1 1 1 1 GLY HA2 H 1 4.100 . . 1 . . . . . . . . 5608 1 4 . 1 1 2 2 ASP N N 15 118.590 . . 1 . . . . . . . . 5608 1 5 . 1 1 2 2 ASP H H 1 9.020 . . 1 . . . . . . . . 5608 1 6 . 1 1 2 2 ASP CA C 13 56.030 . . 1 . . . . . . . . 5608 1 7 . 1 1 2 2 ASP HA H 1 4.850 . . 1 . . . . . . . . 5608 1 8 . 1 1 2 2 ASP CB C 13 42.550 . . 1 . . . . . . . . 5608 1 9 . 1 1 2 2 ASP HB3 H 1 3.100 . . 1 . . . . . . . . 5608 1 10 . 1 1 2 2 ASP HB2 H 1 3.100 . . 1 . . . . . . . . 5608 1 11 . 1 1 3 3 CYS N N 15 114.180 . . 1 . . . . . . . . 5608 1 12 . 1 1 3 3 CYS H H 1 8.080 . . 1 . . . . . . . . 5608 1 13 . 1 1 3 3 CYS CA C 13 51.778 . . 1 . . . . . . . . 5608 1 14 . 1 1 3 3 CYS HA H 1 4.990 . . 1 . . . . . . . . 5608 1 15 . 1 1 3 3 CYS CB C 13 40.890 . . 1 . . . . . . . . 5608 1 16 . 1 1 3 3 CYS HB3 H 1 3.230 . . 2 . . . . . . . . 5608 1 17 . 1 1 3 3 CYS HB2 H 1 2.830 . . 2 . . . . . . . . 5608 1 18 . 1 1 4 4 PRO CA C 13 63.090 . . 1 . . . . . . . . 5608 1 19 . 1 1 4 4 PRO HA H 1 4.525 . . 1 . . . . . . . . 5608 1 20 . 1 1 4 4 PRO CB C 13 34.920 . . 1 . . . . . . . . 5608 1 21 . 1 1 4 4 PRO HB3 H 1 1.476 . . 2 . . . . . . . . 5608 1 22 . 1 1 4 4 PRO HB2 H 1 2.240 . . 2 . . . . . . . . 5608 1 23 . 1 1 4 4 PRO CG C 13 24.250 . . 1 . . . . . . . . 5608 1 24 . 1 1 4 4 PRO HG3 H 1 0.973 . . 2 . . . . . . . . 5608 1 25 . 1 1 4 4 PRO HG2 H 1 1.780 . . 2 . . . . . . . . 5608 1 26 . 1 1 4 4 PRO CD C 13 50.220 . . 1 . . . . . . . . 5608 1 27 . 1 1 4 4 PRO HD3 H 1 3.400 . . 2 . . . . . . . . 5608 1 28 . 1 1 4 4 PRO HD2 H 1 3.530 . . 2 . . . . . . . . 5608 1 29 . 1 1 5 5 DTR N N 15 115.290 . . 1 . . . . . . . . 5608 1 30 . 1 1 5 5 DTR H H 1 8.800 . . 1 . . . . . . . . 5608 1 31 . 1 1 5 5 DTR CA C 13 55.707 . . 1 . . . . . . . . 5608 1 32 . 1 1 5 5 DTR HA H 1 5.360 . . 1 . . . . . . . . 5608 1 33 . 1 1 5 5 DTR CB C 13 30.550 . . 1 . . . . . . . . 5608 1 34 . 1 1 5 5 DTR HB3 H 1 3.660 . . 2 . . . . . . . . 5608 1 35 . 1 1 5 5 DTR HB2 H 1 3.280 . . 2 . . . . . . . . 5608 1 36 . 1 1 5 5 DTR CD1 C 13 127.900 . . 4 . . . . . . . . 5608 1 37 . 1 1 5 5 DTR HD1 H 1 7.423 . . 1 . . . . . . . . 5608 1 38 . 1 1 5 5 DTR HE1 H 1 10.347 . . 4 . . . . . . . . 5608 1 39 . 1 1 5 5 DTR CZ2 C 13 114.840 . . 4 . . . . . . . . 5608 1 40 . 1 1 5 5 DTR HZ2 H 1 7.690 . . 4 . . . . . . . . 5608 1 41 . 1 1 5 5 DTR CH2 C 13 124.760 . . 1 . . . . . . . . 5608 1 42 . 1 1 5 5 DTR HH2 H 1 7.420 . . 1 . . . . . . . . 5608 1 43 . 1 1 5 5 DTR CZ3 C 13 121.900 . . 4 . . . . . . . . 5608 1 44 . 1 1 5 5 DTR HZ3 H 1 7.300 . . 4 . . . . . . . . 5608 1 45 . 1 1 5 5 DTR CE3 C 13 121.610 . . 4 . . . . . . . . 5608 1 46 . 1 1 5 5 DTR HE3 H 1 7.800 . . 4 . . . . . . . . 5608 1 47 . 1 1 6 6 LYS N N 15 118.310 . . 1 . . . . . . . . 5608 1 48 . 1 1 6 6 LYS H H 1 7.170 . . 1 . . . . . . . . 5608 1 49 . 1 1 6 6 LYS CA C 13 52.690 . . 1 . . . . . . . . 5608 1 50 . 1 1 6 6 LYS HA H 1 4.780 . . 1 . . . . . . . . 5608 1 51 . 1 1 6 6 LYS CB C 13 31.360 . . 1 . . . . . . . . 5608 1 52 . 1 1 6 6 LYS HB3 H 1 0.953 . . 2 . . . . . . . . 5608 1 53 . 1 1 6 6 LYS HB2 H 1 0.128 . . 2 . . . . . . . . 5608 1 54 . 1 1 6 6 LYS CG C 13 25.030 . . 1 . . . . . . . . 5608 1 55 . 1 1 6 6 LYS HG3 H 1 1.392 . . 2 . . . . . . . . 5608 1 56 . 1 1 6 6 LYS HG2 H 1 1.560 . . 2 . . . . . . . . 5608 1 57 . 1 1 6 6 LYS CD C 13 28.090 . . 1 . . . . . . . . 5608 1 58 . 1 1 6 6 LYS HD3 H 1 1.920 . . 2 . . . . . . . . 5608 1 59 . 1 1 6 6 LYS HD2 H 1 1.692 . . 2 . . . . . . . . 5608 1 60 . 1 1 6 6 LYS CE C 13 42.810 . . 1 . . . . . . . . 5608 1 61 . 1 1 6 6 LYS HE3 H 1 3.310 . . 1 . . . . . . . . 5608 1 62 . 1 1 6 6 LYS HE2 H 1 3.310 . . 1 . . . . . . . . 5608 1 63 . 1 1 7 7 PRO CA C 13 65.530 . . 1 . . . . . . . . 5608 1 64 . 1 1 7 7 PRO HA H 1 4.390 . . 1 . . . . . . . . 5608 1 65 . 1 1 7 7 PRO CB C 13 32.170 . . 1 . . . . . . . . 5608 1 66 . 1 1 7 7 PRO HB3 H 1 2.360 . . 2 . . . . . . . . 5608 1 67 . 1 1 7 7 PRO HB2 H 1 2.640 . . 2 . . . . . . . . 5608 1 68 . 1 1 7 7 PRO CG C 13 27.800 . . 1 . . . . . . . . 5608 1 69 . 1 1 7 7 PRO HG3 H 1 2.390 . . 1 . . . . . . . . 5608 1 70 . 1 1 7 7 PRO HG2 H 1 2.390 . . 1 . . . . . . . . 5608 1 71 . 1 1 7 7 PRO CD C 13 50.890 . . 1 . . . . . . . . 5608 1 72 . 1 1 7 7 PRO HD3 H 1 3.460 . . 2 . . . . . . . . 5608 1 73 . 1 1 7 7 PRO HD2 H 1 3.890 . . 2 . . . . . . . . 5608 1 74 . 1 1 8 8 TRP N N 15 110.970 . . 1 . . . . . . . . 5608 1 75 . 1 1 8 8 TRP H H 1 6.530 . . 1 . . . . . . . . 5608 1 76 . 1 1 8 8 TRP CA C 13 56.640 . . 1 . . . . . . . . 5608 1 77 . 1 1 8 8 TRP HA H 1 5.000 . . 1 . . . . . . . . 5608 1 78 . 1 1 8 8 TRP CB C 13 27.530 . . 1 . . . . . . . . 5608 1 79 . 1 1 8 8 TRP HB3 H 1 3.490 . . 2 . . . . . . . . 5608 1 80 . 1 1 8 8 TRP HB2 H 1 3.800 . . 2 . . . . . . . . 5608 1 81 . 1 1 8 8 TRP CD1 C 13 127.750 . . 4 . . . . . . . . 5608 1 82 . 1 1 8 8 TRP HD1 H 1 7.340 . . 1 . . . . . . . . 5608 1 83 . 1 1 8 8 TRP HE1 H 1 10.540 . . 4 . . . . . . . . 5608 1 84 . 1 1 8 8 TRP CZ2 C 13 115.310 . . 4 . . . . . . . . 5608 1 85 . 1 1 8 8 TRP HZ2 H 1 7.734 . . 3 . . . . . . . . 5608 1 86 . 1 1 8 8 TRP CH2 C 13 125.440 . . 1 . . . . . . . . 5608 1 87 . 1 1 8 8 TRP HH2 H 1 7.515 . . 1 . . . . . . . . 5608 1 88 . 1 1 8 8 TRP CZ3 C 13 123.010 . . 4 . . . . . . . . 5608 1 89 . 1 1 8 8 TRP HZ3 H 1 7.506 . . 4 . . . . . . . . 5608 1 90 . 1 1 8 8 TRP CE3 C 13 120.380 . . 4 . . . . . . . . 5608 1 91 . 1 1 8 8 TRP HE3 H 1 7.860 . . 4 . . . . . . . . 5608 1 92 . 1 1 9 9 CYS N N 15 121.390 . . 1 . . . . . . . . 5608 1 93 . 1 1 9 9 CYS H H 1 7.370 . . 1 . . . . . . . . 5608 1 94 . 1 1 9 9 CYS CA C 13 57.050 . . 1 . . . . . . . . 5608 1 95 . 1 1 9 9 CYS HA H 1 4.530 . . 1 . . . . . . . . 5608 1 96 . 1 1 9 9 CYS CB C 13 40.410 . . 1 . . . . . . . . 5608 1 97 . 1 1 9 9 CYS HB3 H 1 3.295 . . 1 . . . . . . . . 5608 1 98 . 1 1 9 9 CYS HB2 H 1 3.295 . . 1 . . . . . . . . 5608 1 stop_ save_