################################### # 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 18085 _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 NOESY' . . . 18085 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 ARG HA H 1 4.0880 . . 1 . . . A 1 ARG HA . 18085 1 2 . 1 1 1 1 ARG HB3 H 1 1.9140 . . 2 . . . A 1 ARG HB3 . 18085 1 3 . 1 1 1 1 ARG HG3 H 1 1.6430 . . 2 . . . A 1 ARG HG3 . 18085 1 4 . 1 1 2 2 GLY H H 1 8.6620 . . 1 . . . A 2 GLY H . 18085 1 5 . 1 1 2 2 GLY HA2 H 1 4.0740 . . 2 . . . A 2 GLY HA2 . 18085 1 6 . 1 1 2 2 GLY HA3 H 1 4.2370 . . 2 . . . A 2 GLY HA3 . 18085 1 7 . 1 1 3 3 CYS H H 1 8.5800 . . 1 . . . A 3 CYS H . 18085 1 8 . 1 1 3 3 CYS HA H 1 5.7680 . . 1 . . . A 3 CYS HA . 18085 1 9 . 1 1 3 3 CYS HB2 H 1 2.5430 . . 2 . . . A 3 CYS HB2 . 18085 1 10 . 1 1 3 3 CYS HB3 H 1 3.0250 . . 2 . . . A 3 CYS HB3 . 18085 1 11 . 1 1 4 4 TYR H H 1 9.0600 . . 1 . . . A 4 TYR H . 18085 1 12 . 1 1 4 4 TYR HA H 1 4.8500 . . 1 . . . A 4 TYR HA . 18085 1 13 . 1 1 4 4 TYR HB3 H 1 3.0080 . . 2 . . . A 4 TYR HB3 . 18085 1 14 . 1 1 4 4 TYR HD2 H 1 6.6580 . . 3 . . . A 4 TYR HD2 . 18085 1 15 . 1 1 4 4 TYR HE2 H 1 6.9480 . . 3 . . . A 4 TYR HE2 . 18085 1 16 . 1 1 5 5 THR H H 1 8.8980 . . 1 . . . A 5 THR H . 18085 1 17 . 1 1 5 5 THR HA H 1 4.8450 . . 1 . . . A 5 THR HA . 18085 1 18 . 1 1 5 5 THR HB H 1 3.9450 . . 1 . . . A 5 THR HB . 18085 1 19 . 1 1 5 5 THR HG21 H 1 1.0670 . . 1 . . . A 5 THR HG21 . 18085 1 20 . 1 1 5 5 THR HG22 H 1 1.0670 . . 1 . . . A 5 THR HG22 . 18085 1 21 . 1 1 5 5 THR HG23 H 1 1.0670 . . 1 . . . A 5 THR HG23 . 18085 1 22 . 1 1 6 6 ARG H H 1 8.9920 . . 1 . . . A 6 ARG H . 18085 1 23 . 1 1 6 6 ARG HA H 1 4.7320 . . 1 . . . A 6 ARG HA . 18085 1 24 . 1 1 6 6 ARG HB3 H 1 1.7670 . . 2 . . . A 6 ARG HB3 . 18085 1 25 . 1 1 7 7 CYS H H 1 8.7570 . . 1 . . . A 7 CYS H . 18085 1 26 . 1 1 7 7 CYS HA H 1 5.8680 . . 1 . . . A 7 CYS HA . 18085 1 27 . 1 1 7 7 CYS HB2 H 1 2.5710 . . 2 . . . A 7 CYS HB2 . 18085 1 28 . 1 1 7 7 CYS HB3 H 1 2.9340 . . 2 . . . A 7 CYS HB3 . 18085 1 29 . 1 1 8 8 TRP H H 1 9.2280 . . 1 . . . A 8 TRP H . 18085 1 30 . 1 1 8 8 TRP HB2 H 1 3.1680 . . 2 . . . A 8 TRP HB2 . 18085 1 31 . 1 1 8 8 TRP HB3 H 1 3.3470 . . 2 . . . A 8 TRP HB3 . 18085 1 32 . 1 1 8 8 TRP HE3 H 1 7.2500 . . 1 . . . A 8 TRP HE3 . 18085 1 33 . 1 1 8 8 TRP HZ2 H 1 7.2980 . . 1 . . . A 8 TRP HZ2 . 18085 1 34 . 1 1 8 8 TRP HZ3 H 1 6.8090 . . 1 . . . A 8 TRP HZ3 . 18085 1 35 . 1 1 8 8 TRP HH2 H 1 6.9970 . . 1 . . . A 8 TRP HH2 . 18085 1 36 . 1 1 9 9 LYS H H 1 8.5220 . . 1 . . . A 9 LYS H . 18085 1 37 . 1 1 9 9 LYS HA H 1 4.5900 . . 1 . . . A 9 LYS HA . 18085 1 38 . 1 1 9 9 LYS HB2 H 1 1.7220 . . 2 . . . A 9 LYS HB2 . 18085 1 39 . 1 1 9 9 LYS HB3 H 1 1.8470 . . 2 . . . A 9 LYS HB3 . 18085 1 40 . 1 1 9 9 LYS HD3 H 1 1.4690 . . 2 . . . A 9 LYS HD3 . 18085 1 41 . 1 1 10 10 VAL H H 1 7.7510 . . 1 . . . A 10 VAL H . 18085 1 42 . 1 1 10 10 VAL HA H 1 4.2940 . . 1 . . . A 10 VAL HA . 18085 1 43 . 1 1 10 10 VAL HB H 1 1.8000 . . 1 . . . A 10 VAL HB . 18085 1 44 . 1 1 10 10 VAL HG11 H 1 0.8310 . . 2 . . . A 10 VAL HG11 . 18085 1 45 . 1 1 10 10 VAL HG12 H 1 0.8310 . . 2 . . . A 10 VAL HG12 . 18085 1 46 . 1 1 10 10 VAL HG13 H 1 0.8310 . . 2 . . . A 10 VAL HG13 . 18085 1 47 . 1 1 11 11 GLY H H 1 8.7140 . . 1 . . . A 11 GLY H . 18085 1 48 . 1 1 11 11 GLY HA2 H 1 3.7510 . . 2 . . . A 11 GLY HA2 . 18085 1 49 . 1 1 11 11 GLY HA3 H 1 3.9580 . . 2 . . . A 11 GLY HA3 . 18085 1 50 . 1 1 12 12 ARG H H 1 8.6860 . . 1 . . . A 12 ARG H . 18085 1 51 . 1 1 12 12 ARG HA H 1 4.1310 . . 1 . . . A 12 ARG HA . 18085 1 52 . 1 1 13 13 ASN H H 1 8.4790 . . 1 . . . A 13 ASN H . 18085 1 53 . 1 1 13 13 ASN HA H 1 4.8550 . . 1 . . . A 13 ASN HA . 18085 1 54 . 1 1 13 13 ASN HB2 H 1 2.7110 . . 2 . . . A 13 ASN HB2 . 18085 1 55 . 1 1 13 13 ASN HB3 H 1 2.8360 . . 2 . . . A 13 ASN HB3 . 18085 1 56 . 1 1 14 14 GLY H H 1 7.8670 . . 1 . . . A 14 GLY H . 18085 1 57 . 1 1 14 14 GLY HA2 H 1 3.8520 . . 2 . . . A 14 GLY HA2 . 18085 1 58 . 1 1 14 14 GLY HA3 H 1 4.2910 . . 2 . . . A 14 GLY HA3 . 18085 1 59 . 1 1 15 15 ARG H H 1 8.4990 . . 1 . . . A 15 ARG H . 18085 1 60 . 1 1 15 15 ARG HA H 1 4.9660 . . 1 . . . A 15 ARG HA . 18085 1 61 . 1 1 15 15 ARG HB3 H 1 1.6010 . . 2 . . . A 15 ARG HB3 . 18085 1 62 . 1 1 15 15 ARG HG3 H 1 1.3460 . . 2 . . . A 15 ARG HG3 . 18085 1 63 . 1 1 16 16 VAL H H 1 8.5320 . . 1 . . . A 16 VAL H . 18085 1 64 . 1 1 16 16 VAL HA H 1 4.1290 . . 1 . . . A 16 VAL HA . 18085 1 65 . 1 1 16 16 VAL HB H 1 1.1540 . . 1 . . . A 16 VAL HB . 18085 1 66 . 1 1 16 16 VAL HG11 H 1 0.5050 . . 2 . . . A 16 VAL HG11 . 18085 1 67 . 1 1 16 16 VAL HG12 H 1 0.5050 . . 2 . . . A 16 VAL HG12 . 18085 1 68 . 1 1 16 16 VAL HG13 H 1 0.5050 . . 2 . . . A 16 VAL HG13 . 18085 1 69 . 1 1 16 16 VAL HG21 H 1 0.6330 . . 2 . . . A 16 VAL HG21 . 18085 1 70 . 1 1 16 16 VAL HG22 H 1 0.6330 . . 2 . . . A 16 VAL HG22 . 18085 1 71 . 1 1 16 16 VAL HG23 H 1 0.6330 . . 2 . . . A 16 VAL HG23 . 18085 1 72 . 1 1 17 17 CYS H H 1 8.2560 . . 1 . . . A 17 CYS H . 18085 1 73 . 1 1 17 17 CYS HA H 1 5.5260 . . 1 . . . A 17 CYS HA . 18085 1 74 . 1 1 17 17 CYS HB2 H 1 2.5720 . . 2 . . . A 17 CYS HB2 . 18085 1 75 . 1 1 17 17 CYS HB3 H 1 2.7600 . . 2 . . . A 17 CYS HB3 . 18085 1 76 . 1 1 18 18 MET H H 1 9.3310 . . 1 . . . A 18 MET H . 18085 1 77 . 1 1 18 18 MET HA H 1 4.7050 . . 1 . . . A 18 MET HA . 18085 1 78 . 1 1 18 18 MET HB3 H 1 2.0970 . . 2 . . . A 18 MET HB3 . 18085 1 79 . 1 1 18 18 MET HG2 H 1 2.5640 . . 2 . . . A 18 MET HG2 . 18085 1 80 . 1 1 19 19 ARG H H 1 8.6900 . . 1 . . . A 19 ARG H . 18085 1 81 . 1 1 19 19 ARG HA H 1 4.7150 . . 1 . . . A 19 ARG HA . 18085 1 82 . 1 1 20 20 VAL H H 1 9.0960 . . 1 . . . A 20 VAL H . 18085 1 83 . 1 1 20 20 VAL HA H 1 4.1770 . . 1 . . . A 20 VAL HA . 18085 1 84 . 1 1 20 20 VAL HB H 1 1.3970 . . 1 . . . A 20 VAL HB . 18085 1 85 . 1 1 20 20 VAL HG11 H 1 0.7320 . . 2 . . . A 20 VAL HG11 . 18085 1 86 . 1 1 20 20 VAL HG12 H 1 0.7320 . . 2 . . . A 20 VAL HG12 . 18085 1 87 . 1 1 20 20 VAL HG13 H 1 0.7320 . . 2 . . . A 20 VAL HG13 . 18085 1 88 . 1 1 21 21 CYS H H 1 8.8010 . . 1 . . . A 21 CYS H . 18085 1 89 . 1 1 21 21 CYS HA H 1 5.3970 . . 1 . . . A 21 CYS HA . 18085 1 90 . 1 1 21 21 CYS HB2 H 1 2.9020 . . 2 . . . A 21 CYS HB2 . 18085 1 91 . 1 1 21 21 CYS HB3 H 1 3.0410 . . 2 . . . A 21 CYS HB3 . 18085 1 92 . 1 1 22 22 THR H H 1 8.3280 . . 1 . . . A 22 THR H . 18085 1 93 . 1 1 22 22 THR HG21 H 1 1.1970 . . 1 . . . A 22 THR HG21 . 18085 1 94 . 1 1 22 22 THR HG22 H 1 1.1970 . . 1 . . . A 22 THR HG22 . 18085 1 95 . 1 1 22 22 THR HG23 H 1 1.1970 . . 1 . . . A 22 THR HG23 . 18085 1 stop_ save_